6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid

C15H15ClO4 — CID 3870186

IUPAC6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClO4/c1-9-6-7-15(13(17)18,14(19)20)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyKGRNBEXJRYNMBE-UHFFFAOYSA-N
MW294.73 g/mol
LogP3.32
Rot. Bonds3

About 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid

6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid (PubChem CID 3870186) has the molecular formula C15H15ClO4 and a molecular weight of 294.73 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
PubChem CID3870186
Molecular FormulaC15H15ClO4
Molecular Weight294.73 g/mol
Exact Mass294.07
IUPAC Name6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid
SMILESCC1=CCC(C(=O)O)(C(=O)O)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H15ClO4/c1-9-6-7-15(13(17)18,14(19)20)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyKGRNBEXJRYNMBE-UHFFFAOYSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-(4-fluorophenyl)-1-methoxycarbonyl-4-methylcyclohex-3-ene-1-carboxylic acid
CID 675391
1-(hydrazinecarbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
CID 15446010
1-(3,5-dimethylpyrazole-1-carbonyl)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 12036249
1-(3,5-diphenylpyrazole-1-carbonyl)-4-methyl-6-phenylcyclohex-3-ene-1-carboxylic acid
CID 12036244
2,3-diacetyl-8-methyl-6-phenyl-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 170908355
(1S,6S)-1-(benzylcarbamoyl)-4-methyl-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 6979035
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
2-(4-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 175093950
[4-acetyloxy-6-(4-bromophenyl)-8-methyl-2,3-diazaspiro[4.5]deca-1,3,8-trien-1-yl] acetate
CID 5322371
cis-(1R,2R)-1-(4-chlorophenyl)-2-(4-methoxycarbonylphenyl)cyclopropane-1-carboxylic acid
CID 146198441
4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
CID 171718989
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
CID 11789026

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid (CID 3870186) is 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid is CC1=CCC(C(=O)O)(C(=O)O)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid?
The InChIKey is KGRNBEXJRYNMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO4/c1-9-6-7-15(13(17)18,14(19)20)12(8-9)10-2-4-11(16)5-3-10/h2-6,12H,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid?
6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid has a molecular weight of 294.73 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-methylcyclohex-3-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 3870186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).