(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid

C21H22O2 — CID 127025447

IUPAC(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid
SMILESC[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C21H22O2/c1-15-11-12-19(20(22)23)21(2,14-15)18-10-6-9-17(13-18)16-7-4-3-5-8-16/h3-10,12-13,15H,11,14H2,1-2H3,(H,22,23)/t15-,21-/m0/s1
InChIKeyKGNIQQGUWUZGFC-BTYIYWSLSA-N
MW306.41 g/mol
LogP5.05
Rot. Bonds3

About (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid

(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid (PubChem CID 127025447) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid
PubChem CID127025447
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid
SMILESC[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C21H22O2/c1-15-11-12-19(20(22)23)21(2,14-15)18-10-6-9-17(13-18)16-7-4-3-5-8-16/h3-10,12-13,15H,11,14H2,1-2H3,(H,22,23)/t15-,21-/m0/s1
InChIKeyKGNIQQGUWUZGFC-BTYIYWSLSA-N
XLogP5.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid?
The IUPAC name of (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid (CID 127025447) is (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid is C[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid?
The InChIKey is KGNIQQGUWUZGFC-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H22O2/c1-15-11-12-19(20(22)23)21(2,14-15)18-10-6-9-17(13-18)16-7-4-3-5-8-16/h3-10,12-13,15H,11,14H2,1-2H3,(H,22,23)/t15-,21-/m0/s1.
What are the key properties of (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid?
(4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid has a molecular weight of 306.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4,6-dimethyl-6-(3-phenylphenyl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 127025447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).