7-oxocyclohepta-1,3,5-trien-1-yl benzoate

• ChemBase ID: 185874
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: c1(OC(=O)c2ccccc2)c(=O)ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cccccc1=O
• InChI: InChI=1S/C14H10O3/c15-12-9-5-2-6-10-13(12)17-14(16)11-7-3-1-4-8-11/h1-10H
• InChIKey: ZTPMGAMUGQNJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxocyclohepta-1,3,5-trien-1-yl benzoate
• IUPAC Traditional name: 7-oxocyclohepta-1,3,5-trien-1-yl benzoate

Database IDs

• PubChem SID: 164241784
• PubChem CID: 767419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0524979
• LogD (pH = 7.4): 3.0524979
• Log P: 3.0524979
• Molar Refractivity: 67.941 cm^3
• Polarizability: 24.41392 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds