Molecule ID: 91972292

IUPAC Name: (E,2R,3R)-2-ethyl-8-(2-ethylcyclopropyl)-3-hydroxy-5-methyloct-6-enoate

Description: The molecule is the conjugate base of alpha-mycolic acid type-2 (III). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.

SMILES: CCC1CC1C/C=C/C(C)C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C][C][C][Ring1][Ring1][C][/C][=C][/C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C16H28O3/c1-4-12-10-13(12)8-6-7-11(3)9-15(17)14(5-2)16(18)19/h6-7,11-15,17H,4-5,8-10H2,1-3H3,(H,18,19)/p-1/b7-6+/t11?,12?,13?,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 4.5