3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoic acid

• ChemBase ID: 183949
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: C1(=CC(=O)C=CC1=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: O=C1C=CC(=O)C(=C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H8O4/c14-10-4-5-12(15)11(7-10)8-2-1-3-9(6-8)13(16)17/h1-7H,(H,16,17)
• InChIKey: BZMZMABVDIPQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)benzoic acid

Database IDs

• PubChem SID: 164239859
• PubChem CID: 928514

CALCULATED PROPERTIES

• Log P: 2.3497846
• Molar Refractivity: 62.7371 cm^3
• Polarizability: 22.72603 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9785118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81966156
• LogD (pH = 7.4): -0.8214807

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds