Molecule ID: 21872

IUPAC Name: oct-2-ynoic acid

Description: The molecule is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is a monounsaturated fatty acid and an acetylenic fatty acid.

SMILES: CCCCCC#CC(=O)O

SELFIES: [C][C][C][C][C][C][#C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 2.8