2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 180849
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: C1(C(=O)CC(CC1=O)(C)C)C(=O)/C=C/c1occc1
• Canonical SMILES: O=C1CC(C)(C)CC(=O)C1C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C15H16O4/c1-15(2)8-12(17)14(13(18)9-15)11(16)6-5-10-4-3-7-19-10/h3-7,14H,8-9H2,1-2H3/b6-5+
• InChIKey: HAMRLFXHVTXOIB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-[(2E)-3-(furan-2-yl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164236759
• PubChem CID: 788344

CALCULATED PROPERTIES

• Acid pKa: 2.992976
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9347455
• LogD (pH = 7.4): 0.79488665
• Log P: 2.8919601
• Molar Refractivity: 70.6142 cm^3
• Polarizability: 26.797476 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds