Molecule ID: 56927960

IUPAC Name: 4-[(2S,3S)-2-ethyl-1,1,6-trimethyl-3-propan-2-yl-2,3-dihydroinden-5-yl]-4-oxobutanoic acid

Description: The molecule is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is a member of indanes and a 4-oxo monocarboxylic acid.

SMILES: CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(=O)O)c(C)cc2C1(C)C

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

InChI: InChI=1S/C21H30O3/c1-7-16-20(12(2)3)15-11-14(18(22)8-9-19(23)24)13(4)10-17(15)21(16,5)6/h10-12,16,20H,7-9H2,1-6H3,(H,23,24)/t16-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 54.4 Ų
- LogP: 5.0