5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid

C15H12O6 — CID 69282430

IUPAC5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)(C(=O)O)CC(c2ccccc2)=C1
InChIInChI=1S/C15H12O6/c16-12(17)11-6-10(9-4-2-1-3-5-9)7-15(8-11,13(18)19)14(20)21/h1-6,8H,7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyIPTPTTQUHYBGQQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.64
Rot. Bonds4

About 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid

5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid (PubChem CID 69282430) has the molecular formula C15H12O6 and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
PubChem CID69282430
Molecular FormulaC15H12O6
Molecular Weight288.25 g/mol
Exact Mass288.06
IUPAC Name5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC(C(=O)O)(C(=O)O)CC(c2ccccc2)=C1
InChIInChI=1S/C15H12O6/c16-12(17)11-6-10(9-4-2-1-3-5-9)7-15(8-11,13(18)19)14(20)21/h1-6,8H,7H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyIPTPTTQUHYBGQQ-UHFFFAOYSA-N
XLogP1.64
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid?
The IUPAC name of 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid (CID 69282430) is 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid.
What is the SMILES notation for 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid?
The canonical SMILES for 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid is O=C(O)C1=CC(C(=O)O)(C(=O)O)CC(c2ccccc2)=C1.
What is the InChIKey of 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid?
The InChIKey is IPTPTTQUHYBGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O6/c16-12(17)11-6-10(9-4-2-1-3-5-9)7-15(8-11,13(18)19)14(20)21/h1-6,8H,7H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid?
5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid has a molecular weight of 288.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylcyclohexa-2,4-diene-1,1,3-tricarboxylic acid is sourced from PubChem (CID 69282430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).