(3E)-2,6-dioxo-6-phenylhex-3-enoate

• ChemBase ID: 5542
• Molecular Formular: C12H9O4-
• Molecular Mass: 217.19746
• Monoisotopic Mass: 217.05008377
• SMILES: c1cccc(c1)C(=O)C/C=C/C(=O)C(=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)C/C=C/C(=O)C(=O)[O-]
• InChI: InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+
• InChIKey: QPGAZPBFRAAJBD-XBXARRHUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2,6-dioxo-6-phenylhex-3-enoate
• IUPAC Traditional name: (3E)-2,6-dioxo-6-phenylhex-3-enoate
• Synonyms: (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE

Database IDs

• PubChem SID: 160968970; 99444382
• PubChem CID: 23615309

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9161048
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4510256
• LogD (pH = 7.4): -1.396375
• Log P: 2.087368
• Molar Refractivity: 69.2315 cm^3
• Polarizability: 21.689493 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.74
• LOG S: -3.08
• Solubility (Water): 1.95e-01 g/l

DETAILS

DrugBank - DB07911

Drug information: experimental