(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C16H18O3 — CID 744231

IUPAC(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyNTBMZRJTZGTJRB-KGLIPLIRSA-N
MW258.32 g/mol
LogP3.32
Rot. Bonds3

About (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 744231) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID744231
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyNTBMZRJTZGTJRB-KGLIPLIRSA-N
XLogP3.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,6S)-3,4-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)cyclohex-3-en-1-yl]-phenylmethanone
CID 11702712
trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
(1S,6S)-3,4-dimethyl-6-[(2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 842157
(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
4-benzoylpyrrolidine-3-carboxylic acid
CID 3573006
(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 770036
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
(1S,6S)-3,4-dimethyl-6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 841445
(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-phenylmethanone
CID 78068098
[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-phenylmethanone
CID 15420517

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 744231) is (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)c2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NTBMZRJTZGTJRB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 744231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).