(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C18H22O3 — CID 770036

IUPAC(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H22O3/c1-10-5-6-11(2)14(7-10)17(19)15-8-12(3)13(4)9-16(15)18(20)21/h5-7,15-16H,8-9H2,1-4H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyGEOXLTOYILPZGG-JKSUJKDBSA-N
MW286.37 g/mol
LogP3.93
Rot. Bonds3

About (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 770036) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID770036
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C18H22O3/c1-10-5-6-11(2)14(7-10)17(19)15-8-12(3)13(4)9-16(15)18(20)21/h5-7,15-16H,8-9H2,1-4H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyGEOXLTOYILPZGG-JKSUJKDBSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.93
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,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918498
(3-aminocyclobutyl)-(2,5-dimethylphenyl)methanone
CID 116917656
2-(2-hydroxy-5-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 4125993
3,4-dimethyl-6-[(5-methyl-2-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6467718
(4-aminocyclohexyl)-(2,5-dimethylphenyl)methanone
CID 116557468
2-(2-methoxy-5-methylbenzoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391912
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
(2-chloro-5-methylphenyl)-(2-methylcyclopropyl)methanone
CID 130608198
(2,5-dimethylphenyl)-pyrrolidin-3-ylmethanone
CID 116568434
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 770036) is (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GEOXLTOYILPZGG-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H22O3/c1-10-5-6-11(2)14(7-10)17(19)15-8-12(3)13(4)9-16(15)18(20)21/h5-7,15-16H,8-9H2,1-4H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 770036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).