4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

C14H12O6 — CID 155677478

IUPAC4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(c2ccc(C(=O)O)cc2)CC1(O)O
InChIInChI=1S/C14H12O6/c15-12(16)9-3-1-8(2-4-9)10-5-6-11(13(17)18)14(19,20)7-10/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
InChIKeyPNUVUPCNRVWEIV-UHFFFAOYSA-N
MW276.24 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 155677478) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID155677478
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=C(c2ccc(C(=O)O)cc2)CC1(O)O
InChIInChI=1S/C14H12O6/c15-12(16)9-3-1-8(2-4-9)10-5-6-11(13(17)18)14(19,20)7-10/h1-6,19-20H,7H2,(H,15,16)(H,17,18)
InChIKeyPNUVUPCNRVWEIV-UHFFFAOYSA-N
XLogP0.86
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic 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

terephthalic acid
CID 160582437
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
4-(4-carboxyphenyl)benzoic acid;pyrrole-2,5-dione
CID 175586652
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
3-(4-carboxyphenyl)benzoic acid
CID 11550488
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
alumane;4-methylbenzoic acid
CID 173230362

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 155677478) is 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=C(c2ccc(C(=O)O)cc2)CC1(O)O.
What is the InChIKey of 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is PNUVUPCNRVWEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c15-12(16)9-3-1-8(2-4-9)10-5-6-11(13(17)18)14(19,20)7-10/h1-6,19-20H,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 0.86, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-6,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 155677478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).