(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid

C17H22O2 — CID 127027624

IUPAC(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESCc1cc(C)cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIInChI=1S/C17H22O2/c1-11-5-6-15(16(18)19)17(4,10-11)14-8-12(2)7-13(3)9-14/h6-9,11H,5,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1
InChIKeyARSHYZUFZADJBR-GTNSWQLSSA-N
MW258.36 g/mol
LogP4.00
Rot. Bonds2

About (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid

(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid (PubChem CID 127027624) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
PubChem CID127027624
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid
SMILESCc1cc(C)cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1
InChIInChI=1S/C17H22O2/c1-11-5-6-15(16(18)19)17(4,10-11)14-8-12(2)7-13(3)9-14/h6-9,11H,5,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1
InChIKeyARSHYZUFZADJBR-GTNSWQLSSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid (CID 127027624) is (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid is Cc1cc(C)cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1.
What is the InChIKey of (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is ARSHYZUFZADJBR-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H22O2/c1-11-5-6-15(16(18)19)17(4,10-11)14-8-12(2)7-13(3)9-14/h6-9,11H,5,10H2,1-4H3,(H,18,19)/t11-,17-/m0/s1.
What are the key properties of (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid?
(4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-(3,5-dimethylphenyl)-4,6-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 127027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).