JAZL/ChemGist-CHON huggingface dataset:
Compound: HENTRIACONTANE
SMILES: C(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChIKey: IUJAMGNYPWYUPM-UHFFFAOYSA-N
Synonyms: HENTRIACONTANE, n-Hentriacontane, 630-04-6, Untriacontane, 6SDG640HL3, CHEBI:5659, DTXSID0075443, RefChem:145572, DTXCID3043603, 685-676-0, MFCD00048745, UNII-6SDG640HL3, Hentriacontan, n-Hentriacontanone, C31H64, n-Hentriacontane 100 microg/mL in Hexane, SCHEMBL147787, SCHEMBL198514, SCHEMBL198964, SCHEMBL198999, SCHEMBL199229, SCHEMBL199731, SCHEMBL199843, CHEMBL257490, orb1296937, orb3025482, SCHEMBL6745588, SCHEMBL7096161, SCHEMBL8201427, SCHEMBL8430560, SCHEMBL29523250, HSDB 8361, MSK3525, CH3-[CH2]29-CH3, Hentriacontane, analytical standard, HY-N9971, LMFA11000573, MFCD00146289, MSK3525-100H, N-C-31, STL564734, AKOS015843210, MSK3525-1000H, EBC-616734, 157877-83-3, LS-15322, SY052927, CS-0227064, H0012, NS00010791, C08376, Hentriacontane; Untriacontane; n-Hentriacontane, n-Hentriacontane Solution in Hexane, 100ug/mL, T72739, n-Hentriacontane Solution in Hexane, 1000ug/mL, Q151082, 441529E2-C629-4003-A2DD-9134C4C1801B
Theoretical properties:
molecular_formula: C31H64
molecular_weight: 436.8 g/mol
exact_mass: 436.500802041 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 28
heavy_atom_count: 31
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Leaves from ethyl acetate
color: Leaves from ethyl acetate
boiling_point: 438 °C
melting_point: 68 °C
density: Density: 0.781 g/cu cm at 68 °C
solubility: Slightly soluble in ethanol, benzene, chloroform; soluble in petroleum ether
vapor_pressure: 1.40X10-11 mm Hg at 25 °C (Extrapolated)
Descriptions:
pubchem: Hentriacontane is a long-chain alkane. It has a role as an antitubercular agent.
chembl: HENTRIACONTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hentriacontane, also called untriacontane, is a solid, long-chain alkane hydrocarbon with the structural formula CH3(CH2)29CH3. It is the main component of paraffin wax. 
It is found in a variety of plants, including peas (Pisum sativum), Acacia senegal, Gymnema sylvestre and others, and also comprises about 8–9% of beeswax. It has 10,660,307,791 constitutional isomers.
Compound: Tridecane
SMILES: C(CCCCCC)CCCCCC
InChIKey: IIYFAKIEWZDVMP-UHFFFAOYSA-N
Synonyms: Tridecane, N-TRIDECANE, 629-50-5, Tridekan, DTXSID6027266, A3LZF0L939, NSC-66205, DTXCID307266, CHEBI:35998, RefChem:191441, 211-093-4, TRIDECANE, N-, MFCD00008979, Dodecane, methyl-, TRD, Tridecane, analytical standard, HSDB 5727, EINECS 211-093-4, NSC 66205, tridecan, UNII-A3LZF0L939, Tridecane (Standard), Tridecane, >=99%, Tridecane, 99.0%, EC 211-093-4, N-TRIDECANE [HSDB], SCHEMBL8354, Tridecane_GurudeebanSatyavani, SCHEMBL33647, SCHEMBL100139, SCHEMBL102021, SCHEMBL104810, SCHEMBL191905, SCHEMBL198288, SCHEMBL198362, SCHEMBL200122, SCHEMBL345770, CHEMBL135694, orb1297084, orb3024995, SCHEMBL1481861, SCHEMBL2805952, SCHEMBL3752177, SCHEMBL8582771, SCHEMBL8959959, SCHEMBL9801432, SCHEMBL9801576, SCHEMBL9801623, SCHEMBL9801641, SCHEMBL9801859, SCHEMBL9842221, SCHEMBL11520039, SCHEMBL14686466, SCHEMBL14686522, SCHEMBL14686553, SCHEMBL14686731, SCHEMBL14688380, SCHEMBL22157932, SCHEMBL28710173, SCHEMBL29255638, SCHEMBL29816981, MSK3508, Tridecane-multiple sizes available, CH3-[CH2]11-CH3, HY-W088037R, NSC66205, Tox21_303043, LMFA11000001, STL301147, AKOS016011009, MSK3508-1000M, EBC-617752, HY-W088037, NCGC00257175-01, CAS-629-50-5, LS-14257, DB-054344, Tridecane Solution in Methanol, 1000ug/mL, CS-0128437, NS00010717, F242173, Q150788, 757DB156-6441-49B0-A824-1532074AC0F6, InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H
Theoretical properties:
molecular_formula: C13H28
molecular_weight: 184.36 g/mol
exact_mass: 184.219100893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 10
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Hydrocarbon odor
boiling_point: 455.7 °F at 760 mmHg (NTP, 1992)
melting_point: 22.1 °F (NTP, 1992)
density: 0.756 (USCG, 1999) - Less dense than water; will float
solubility: In water, 0.0047 mg/L
flash_point: 175 °F (USCG, 1999)
vapor_pressure: less than 0.52 mmHg (USCG, 1999)
Descriptions:
pubchem: Tridecane is a straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as Abelmoschus esculentus. It has a role as a volatile oil component and a plant metabolite.
chebi: A straight chain alkane containing 13 carbon atoms. It forms a component of the essential oils isolated from plants such as <em>Abelmoschus esculentus</em>.
chembl: TRIDECANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tridecane or n-tridecane is an alkane with the chemical formula CH3(CH2)11CH3. Tridecane is a combustible colourless liquid.  In industry, they have no specific value aside from being components of various fuels and solvents.  In the research laboratory, tridecane is also used as a distillation chaser.
Compound: Tetradecane
SMILES: C(CCCCCCC)CCCCCC
InChIKey: BGHCVCJVXZWKCC-UHFFFAOYSA-N
Synonyms: Tetradecane, 629-59-4, N-TETRADECANE, DTXSID1027267, NSC-72440, 03LY784Y58, DTXCID707267, CHEBI:41253, RefChem:6294, 211-096-0, MFCD00008986, Tridecane, methyl-, Tetradecane, analytical standard, Tetradecane, N-, CCRIS 715, HSDB 5728, EINECS 211-096-0, NSC 72440, BRN 1733859, Tetradekan, AI3-04240, UNII-03LY784Y58, Tetradecane, 99%, n-Tetradecane 10 microg/mL in Hexane, Tetradecane, >=99%, EC 211-096-0, SCHEMBL8627, SCHEMBL33320, N-TETRADECANE [HSDB], 4-01-00-00520 (Beilstein Handbook Reference), SCHEMBL101770, SCHEMBL102028, SCHEMBL104055, SCHEMBL191007, SCHEMBL198887, SCHEMBL199647, SCHEMBL200765, SCHEMBL339440, Tetradecane_GurudeebanSatyavani, CHEMBL135488, orb2279164, orb3140168, SCHEMBL2281821, SCHEMBL2282105, SCHEMBL5074374, SCHEMBL9205711, SCHEMBL9421453, SCHEMBL9801103, SCHEMBL9801187, SCHEMBL9801384, SCHEMBL9801714, SCHEMBL10424506, SCHEMBL11288759, SCHEMBL11878073, SCHEMBL12003998, SCHEMBL14686431, SCHEMBL14686434, SCHEMBL14686440, SCHEMBL14686521, SCHEMBL14686550, SCHEMBL14691663, SCHEMBL14719325, SCHEMBL14719695, SCHEMBL22500171, SCHEMBL29255550, MSK3509, CH3-[CH2]12-CH3, NSC72440, Tox21_303277, LMFA11000586, MSK3509-100H, STL280540, AKOS004910010, EBC-616998, FT34597, HY-W094846, NCGC00257151-01, AS-56340, CAS-629-59-4, SY010359, DB-054348, CS-0146758, n-Tetradecane Solution in Hexane, 100ug/mL, NS00010784, T0079, Tetradecane, olefine free, >=99.0% (GC), G68413, F240111, Q150808, C72FCDE9-545A-4C7D-9907-1DFACCF43A82, Tetradecane, certified reference material, TraceCERT(R)
Theoretical properties:
molecular_formula: C14H30
molecular_weight: 198.39 g/mol
exact_mass: 198.234750957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 11
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 488.7 °F at 760 mmHg (NTP, 1992)
melting_point: 42.6 °F (NTP, 1992)
density: 0.7628 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: In water, 3.3X10-4 mg/L at 25 °C
flash_point: 212 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 169.5 °F (NTP, 1992)
Descriptions:
pubchem: Tetradecane is a straight chain alkane consisting of 14 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
chebi: A straight chain alkane consisting of 14 carbon atoms.
chembl: TETRADECANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetradecane  is an alkane hydrocarbon with the chemical formula CH3(CH2)12CH3.
Tetradecane has 1858 structural isomers.
Compound: Pentadecane
SMILES: C(CCCCCCC)CCCCCCC
InChIKey: YCOZIPAWZNQLMR-UHFFFAOYSA-N
Synonyms: Pentadecane, N-PENTADECANE, 629-62-9, Pentadekan, DTXSID6027268, 16H6K2S8M2, NSC-172781, DTXCID107268, CHEBI:28897, CH3-[CH2]13-CH3, CH3-(CH2)13-CH3, RefChem:6107, 211-098-1, Pentadecane, n-, MFCD00008990, n-Pentadecane 100 microg/mL in Acetonitrile, Pentadecane, analytical standard, HSDB 5729, EINECS 211-098-1, NSC 172781, BRN 1698194, pentadecan, n-pentadecana, UNII-16H6K2S8M2, Medicinal Plant, Pentadecane, >=99%, EC 211-098-1, ghl.PD_Mitscher_leg0.43, SCHEMBL8726, SCHEMBL39231, N-PENTADECANE [HSDB], 4-01-00-00529 (Beilstein Handbook Reference), SCHEMBL101328, SCHEMBL101464, SCHEMBL104031, SCHEMBL133577, SCHEMBL198245, SCHEMBL199024, SCHEMBL199878, SCHEMBL200525, SCHEMBL346721, orb1296989, orb3025248, SCHEMBL3377766, SCHEMBL3695352, SCHEMBL3747836, SCHEMBL4646129, SCHEMBL8625045, SCHEMBL9801390, SCHEMBL9801421, SCHEMBL9801867, SCHEMBL9802137, CH3(CH2)13CH3, CHEMBL1234557, SCHEMBL10424514, SCHEMBL10581153, SCHEMBL10585572, SCHEMBL11538712, SCHEMBL14686425, SCHEMBL14686453, SCHEMBL14686473, SCHEMBL14686548, SCHEMBL14686551, SCHEMBL14691721, SCHEMBL29060140, SCHEMBL29255593, SCHEMBL31621056, MSK3510, Pentadecane_Ramanathan &Gurudeeban, Pentadecane, >=98.0% (GC), HY-N7926, Tox21_300535, LMFA11000006, NSC172781, STL280516, AKOS015902386, EBC-617474, NCGC00164185-01, NCGC00164185-02, NCGC00254392-01, CAS-629-62-9, LS-14458, Pentadecane; NSC 172781; n-Pentadecane, CS-0138815, NS00003105, P0606, C08388, D97801, F845052, Q150831, 896D4B7E-BF33-4D54-82CE-7360D88E8DC8
Theoretical properties:
molecular_formula: C15H32
molecular_weight: 212.41 g/mol
exact_mass: 212.250401021 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 12
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 519.13 °F at 760 mmHg (NTP, 1992)
melting_point: 50 °F (NTP, 1992)
density: 0.7685 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: In water, 4.0X10-5 mg/L at 25 °C
vapor_pressure: 0.00343 [mmHg]
Descriptions:
pubchem: Pentadecane is a straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like Scandix balansae. It has a role as a volatile oil component, an animal metabolite and a plant metabolite.
chebi: A straight-chain alkane with 15 carbon atoms. It is a component of volatile oils isolated from plants species like <em>Scandix balansae</em>.
chembl: PENTADECANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentadecane is an alkane hydrocarbon with the chemical formula C15H32. It can be monoterminally oxidized to 1-pentadecanol.
Compound: OCTADECANE
SMILES: C(CCCCCCCCC)CCCCCCCC
InChIKey: RZJRJXONCZWCBN-UHFFFAOYSA-N
Synonyms: OCTADECANE, n-Octadecane, 593-45-3, N102P6HAIU, NSC-4201, DTXSID9047172, CHEBI:32926, RefChem:6081, octadecane, 14C-labeled cpd, DTXCID7027172, 209-790-3, Octadecan, 1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one, TS Paraffin TS 8, MFCD00009007, 128271-18-1, Octadecane, 99%, Octadecane, analytical standard, Octadecane, n-, C18H38, UNII-N102P6HAIU, Oktadekan, CCRIS 681, NSC 4201, EINECS 209-790-3, Octadecane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-d38, AI3-06523, EC 209-790-3, SCHEMBL15097, SCHEMBL22951, SCHEMBL50577, SCHEMBL99381, SCHEMBL100650, SCHEMBL101270, SCHEMBL101517, SCHEMBL103469, SCHEMBL103474, SCHEMBL198592, SCHEMBL199020, SCHEMBL451555, orb1299314, orb3025244, SCHEMBL1056541, SCHEMBL1707481, SCHEMBL2280843, SCHEMBL2679012, SCHEMBL4641445, SCHEMBL9121821, SCHEMBL10422689, SCHEMBL10579490, SCHEMBL11177079, SCHEMBL11720731, SCHEMBL11764428, SCHEMBL29255539, SCHEMBL29255620, HSDB 8348, MSK3513, NSC4201, CH3-[CH2]16-CH3, CACTUS NORMAL PARAFFIN TS 8, HY-N6600, LMFA11000581, SBB061159, AKOS015903064, EBC-617166, Octadecane, purum, >=97.0% (GC), AS-56224, DA-66163, CS-0034329, NS00010781, O0003, ST51047213, Q150900, 1-hydroxyethane-1,2-diyl bis(dihydrogen phosphate), 379E5588-B955-4C35-88E0-21E7DF38DE0E, InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H
Theoretical properties:
molecular_formula: C18H38
molecular_weight: 254.5 g/mol
exact_mass: 254.297351212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 15
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Needles from alcohol, ether-methanol
color: Needles from alcohol, ether-methanol
odor: Fuel-like
boiling_point: 601 °F at 760 mmHg (NTP, 1992)
melting_point: 82.9 °F (NTP, 1992)
density: 0.7768 at 82 °F (NTP, 1992) - Less dense than water; will float
solubility: In water, 6.00X10-3 mg/L at 25 °C
flash_point: 212 °F (NTP, 1992)
vapor_pressure: 3.41X10-4 mm Hg at 25 °C
Descriptions:
pubchem: Octadecane is a straight-chain alkane carrying 18 carbon atoms. It has a role as a plant metabolite and a bacterial metabolite.
chebi: A straight-chain alkane carrying 18 carbon atoms.
wikipedia: Octadecane is an alkane hydrocarbon with the chemical formula CH3(CH2)16CH3.
Compound: NONADECANE
SMILES: C(CCCCCCCCC)CCCCCCCCC
InChIKey: LQERIDTXQFOHKA-UHFFFAOYSA-N
Synonyms: NONADECANE, n-Nonadecane, 629-92-5, NMY21D3Y5T, NSC-77136, DTXSID9047170, CHEBI:32927, RefChem:43814, DTXCID7027170, 211-116-8, Nonadekan, MFCD00009012, CH3-[CH2]17-CH3, n-Nonadecane 10000 microg/mL in Dichloromethane, Nonadecane; NSC 77136; n-Nonadecane, UNII-NMY21D3Y5T, nonadecan, N-NONADECANE, 99%, EINECS 211-116-8, Nonadecane, 99%, NSC 77136, ISTD, NONADECANE, N-, AI3-36122, bmse000764, SCHEMBL16880, SCHEMBL100089, SCHEMBL100449, SCHEMBL100529, SCHEMBL100823, SCHEMBL101639, SCHEMBL102992, SCHEMBL103528, SCHEMBL103552, SCHEMBL135762, SCHEMBL200981, SCHEMBL201827, SCHEMBL409837, SCHEMBL887890, Nonadecane, analytical standard, orb1992125, orb3025256, QSPL 079, SCHEMBL3690801, SCHEMBL3743939, SCHEMBL4643637, SCHEMBL11536915, SCHEMBL27851906, SCHEMBL29044626, SCHEMBL29060095, SCHEMBL29466577, HSDB 8349, MSK3514, HY-N7928, NSC77136, LMFA11000578, SBB058691, STK032371, AKOS000487358, AS-56223, FN178630, CS-0138828, N0282, NS00013026, S0291, ST45034357, D91667, AN-329/40543671, F321969, Q150911, 5DFF1F48-853A-4CE2-852C-81C871EF1DA6
Theoretical properties:
molecular_formula: C19H40
molecular_weight: 268.5 g/mol
exact_mass: 268.313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 16
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Waxy solid
color: Waxy solid
odor: Fuel-like
boiling_point: 625.5 °F at 760 mmHg (NTP, 1992)
melting_point: 89.8 °F (NTP, 1992)
density: 0.7774 at 90 °F (NTP, 1992) - Less dense than water; will float
solubility: Insoluble in water
flash_point: greater than 212 °F (NTP, 1992)
vapor_pressure: 4.9X10-5 mm Hg at 25 °C (extrapolated)
Descriptions:
pubchem: Nonadecane is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a volatile oil component and a plant metabolite.
chebi: A straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from <em>Artemisia armeniaca</em>.
wikipedia: Nonadecane is an alkane hydrocarbon with the chemical formula CH3(CH2)17CH3, simplified to C19H40.
Compound: pentalene
SMILES: C=12C(C=CC1)=CC=C2
InChIKey: GUVXZFRDPCKWEM-UHFFFAOYSA-N
Synonyms: pentalene, 250-25-9, E5A3KT7S2A, Bicyclo(3.3.0)octatetraene, Bicyclo(3.3.0)octane, octadehydro-, CHEBI:33074, DTXSID70420115, RefChem:171384, DTXCID50370962, UNII-E5A3KT7S2A, SCHEMBL26292, SCHEMBL37952, SCHEMBL2962435, SCHEMBL2962438, SCHEMBL3168455, AKOS024437737, Q3554979
Theoretical properties:
molecular_formula: C8H6
molecular_weight: 102.13 g/mol
exact_mass: 102.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pentalene is an ortho-fused bicyclic hydrocarbon and a mancude carbobicyclic parent.
wikipedia: Pentalene is a polycyclic hydrocarbon composed of two fused cyclopentadiene rings. It has chemical formula C8H6. It is antiaromatic, because it has 4n π electrons where n is any integer. For this reason it dimerizes even at temperatures as low as −100 °C. The derivative 1,3,5-tri-tert-butylpentalene was synthesized in 1973. Because of the tert-butyl substituents this compound is thermally stable. Pentalenes can also be stabilized by benzannulation for example in the compounds benzopentalene and dibenzopentalene.
Dilithium pentalenide was isolated in 1962, long before pentalene itself in 1997. It is prepared from reaction of dihydropentalene (pyrolysis of dicyclopentadiene or cyclooctatetraene) with n-butyllithium in solution and forms a stable salt. In accordance with its structure proton NMR shows 2 signals in a 2 to 1 ratio. The addition of two electrons removes the antiaromaticity; it becomes a planar 10π-electron aromatic species and is thus a bicyclic analogue of the cyclooctatetraene (COT) dianion C8H2−8.

The dianion can also be considered as two fused cyclopentadienyl rings, and has been used as a ligand in organometallic chemistry to stabilise many types of mono- and bimetallic complexes, including those containing multiple metal-metal bonds, and anti-bimetallics with extremely high levels of electronic communication between the centers.
Compound: Fulminic acid
SMILES: [O-][N+]#C
InChIKey: UXKUODQYLDZXDL-UHFFFAOYSA-N
Synonyms: Fulminic acid, CHEBI:29813, DTXSID30334603, 506-85-4, RefChem:1085573, DTXCID00285693, formonitrile oxide;formonitrile-N-oxide;hydrido(nitrosyl-kappaN)carbon;hydrido(oxidonitrato-N)carbon, formonitrile oxide, Knallsaeure, HCNO, Cynooxide anion, Hydrogen cyanide N-oxide, formonitrile-N-oxide, H-C#NO, (methylidyneammoniumyl)oxidanide, [C(H)NO], [CH(NO)], methylidyne(oxo)-lambda(5)-azane, hydrido(oxidonitrato-N)carbon, hydrido(nitrosyl-kappaN)carbon, CHEMBL185198, SCHEMBL57006, SCHEMBL7759796, Methylidyne(oxo)-lambda~5~-azane, BDBM50152965, Q45143, formonitrile oxideformonitrile-N-oxidehydrido(nitrosyl-kappaN)carbonhydrido(oxidonitrato-N)carbon
Theoretical properties:
molecular_formula: CHNO
molecular_weight: 43.025 g/mol
exact_mass: 43.005813655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 30.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fulminic acid is a nitrile oxide resulting from the oxidation of hydrogen cyanide. It is a hydracid, a nitrile oxide and a one-carbon compound. It is a conjugate acid of a fulminate.
chebi: A nitrile oxide resulting from the oxidation of hydrogen cyanide.
chembl: CYNOOXIDE ANION is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Fulminic acid is an acid with the formula HCNO, more specifically H−C≡N+−O−. It is an isomer of isocyanic acid (H−N=C=O) and of its elusive tautomer, cyanic acid (H−O−C≡N), and also of isofulminic acid (H−O−N+≡C−). 
Fulminate is the anion [C−≡N+−O−] of any of its salts. For historical reasons, the fulminate functional group is understood to be −O−N+≡C− as in isofulminic acid; whereas the group −C≡N+O− is called nitrile oxide.
Compound: 1-Triacontanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: REZQBEBOWJAQKS-UHFFFAOYSA-N
Synonyms: 1-Triacontanol, Triacontan-1-ol, 593-50-0, Myricyl alcohol, Melissyl alcohol, n-Triacontanol, Triacontyl alcohol, miraculan, 1-Hydroxytriacontane, Well-Bloom, ULTRIA, 767RD0E90B, NSC405588, NSC-402492, NSC-405588, DTXSID5029188, CHEBI:28409, NSC402492, RefChem:25826, DTXCID709188, 209-794-5, Triacontanol, Triacontanol-1, 28351-05-5, 1-?Triacontanol, MFCD00002963, 1-Triacontanol (>90% purity), 1-Triacontanol 100 microg/mL in Methyl-tert-butyl ether, Myricyl alcohol (VAN), NSC 402492, NSC 405588, C30H62O, EINECS 209-794-5, tricontanol, UNII-767RD0E90B, AI3-20480, triacontanyl alcohol, Triacontanol [M+H]+, 1-Triacontanol, 96%, 1-Triacontanol - 95%, 1-Triacontanol - 90%min, SCHEMBL16858, 1-TRIACONTANOL [MI], orb1303778, orb3140576, SCHEMBL1421102, SCHEMBL3582050, CHEMBL1079147, SCHEMBL11352816, HMS3649O04, DBA35105, HY-N6933, MSK24010, LMFA05000006, s5172, AKOS015902949, CS-W011606, EBC-617176, FT28382, NCGC00344310-01, 1-Triacontanol, >=98% (capillary GC), AS-14880, DA-49205, FT145394, NS00013868, C08392, P50010, SR-01000946625, Q4860821, SR-01000946625-1, TRICONTANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
Theoretical properties:
molecular_formula: C30H62O
molecular_weight: 438.8 g/mol
exact_mass: 438.480066597 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 28
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triacontan-1-ol is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is an ultra-long-chain primary fatty alcohol and a fatty alcohol 30:0.
chebi: An ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group.
chembl: TRIACONTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Triacontanol (n-triacontanol) is a fatty alcohol of the general formula C30H62O, also known as melissyl alcohol or myricyl alcohol. It is found in plant cuticle waxes and in beeswax. Triacontanol is a growth stimulant for many plants, most notably roses, in which it rapidly increases the number of basal breaks.  1-Triacontanol is a natural plant growth regulator. It has been widely used to enhance the yield of various crops around the world, mainly in Asia. Triacontanol has  been reported to increase the growth of plants by enhancing the rates of photosynthesis, protein biosynthesis, the transport of nutrients in a plant and enzyme activity, reducing complex carbohydrates among many other purposes. The fatty alcohol appears to increase the physiological efficiency of plant cells and boost the potential of the cells responsible for the growth and maturity of a plant.