Molecule ID: 91972290

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z)-pent-2-enyl]cyclopropyl]butanoate

Description: The molecule is the conjugate base of alpha-mycolic acid type-3 (IV). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal cis C=C double bond in the meromycolic chain.

SMILES: CC/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]

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

InChI: InChI=1S/C14H24O3/c1-3-5-6-7-10-8-11(10)9-13(15)12(4-2)14(16)17/h5-6,10-13,15H,3-4,7-9H2,1-2H3,(H,16,17)/p-1/b6-5-/t10?,11?,12-,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 3.6