2-phenylcyclohexene-1,4-dicarboxylic acid

C14H14O4 — CID 66809404

IUPAC2-phenylcyclohexene-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CC(C(=O)O)CC1
InChIInChI=1S/C14H14O4/c15-13(16)10-6-7-11(14(17)18)12(8-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyPJNJTSGPYPBBDE-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.41
Rot. Bonds3

About 2-phenylcyclohexene-1,4-dicarboxylic acid

2-phenylcyclohexene-1,4-dicarboxylic acid (PubChem CID 66809404) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-phenylcyclohexene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-phenylcyclohexene-1,4-dicarboxylic acid
PubChem CID66809404
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-phenylcyclohexene-1,4-dicarboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)CC(C(=O)O)CC1
InChIInChI=1S/C14H14O4/c15-13(16)10-6-7-11(14(17)18)12(8-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18)
InChIKeyPJNJTSGPYPBBDE-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-phenylcyclohexene-1,4-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
3-methylidenecyclopentane-1-carboxylic acid
CID 18614353
cis-(1S,2R)-2-phenylcyclooctane-1-carboxylic acid;(1Z)-2-phenylcyclooctene-1-carboxylic acid
CID 158372256
5-phenyl-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 91432306
2-phenyl-4,5,6,7-tetrahydro-1,3-benzoxazole-5-carboxylic acid
CID 82293582
3-oxocyclopentane-1-carboxylic acid
CID 175785263
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
4-hydroxycyclohexene-1,2-dicarboxylic acid
CID 21297077
2-phenyl-5,6,7,8-tetrahydroindolizine-6-carboxylic acid
CID 66678150
5-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 105444904
cyclohexanecarboxylic acid;4-phenylbenzaldehyde
CID 160797265
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864

Frequently Asked Questions

What is the IUPAC name of 2-phenylcyclohexene-1,4-dicarboxylic acid?
The IUPAC name of 2-phenylcyclohexene-1,4-dicarboxylic acid (CID 66809404) is 2-phenylcyclohexene-1,4-dicarboxylic acid.
What is the SMILES notation for 2-phenylcyclohexene-1,4-dicarboxylic acid?
The canonical SMILES for 2-phenylcyclohexene-1,4-dicarboxylic acid is O=C(O)C1=C(c2ccccc2)CC(C(=O)O)CC1.
What is the InChIKey of 2-phenylcyclohexene-1,4-dicarboxylic acid?
The InChIKey is PJNJTSGPYPBBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)10-6-7-11(14(17)18)12(8-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-phenylcyclohexene-1,4-dicarboxylic acid?
2-phenylcyclohexene-1,4-dicarboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylcyclohexene-1,4-dicarboxylic acid is sourced from PubChem (CID 66809404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).