Molecule ID: 444705

IUPAC Name: 4-oxo-4-[(2S,3S)-1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]butanoic acid

Description: The molecule is a 4-oxo monocarboxylic acid that is a synthetic musk fragrance and hydrophobic hapten with an indane core. It has a role as a hapten and a fragrance. It is a member of indanes and a 4-oxo monocarboxylic acid. It derives from a traseolide.

SMILES: Cc1cc2c(cc1C(=O)CCC(=O)O)[C@@H](C(C)C)[C@H](C)C2(C)C

SELFIES: [C][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring2][Ring1][C][Branch1][C][C][C]

InChI: InChI=1S/C20H28O3/c1-11(2)19-13(4)20(5,6)16-9-12(3)14(10-15(16)19)17(21)7-8-18(22)23/h9-11,13,19H,7-8H2,1-6H3,(H,22,23)/t13-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 4.5