methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate

• ChemBase ID: 201466
• Molecular Formular: C19H22O5
• Molecular Mass: 330.37498
• Monoisotopic Mass: 330.1467238
• SMILES: C1(C(=O)C(C(=O)CC1c1ccccc1)C(=O)CCCC)C(=O)OC
• Canonical SMILES: CCCCC(=O)C1C(=O)CC(C(C1=O)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C19H22O5/c1-3-4-10-14(20)17-15(21)11-13(12-8-6-5-7-9-12)16(18(17)22)19(23)24-2/h5-9,13,16-17H,3-4,10-11H2,1-2H3
• InChIKey: XCLFWCXQIKELRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 2,4-dioxo-3-pentanoyl-6-phenylcyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164257376
• PubChem CID: 2834758

CALCULATED PROPERTIES

• Acid pKa: 3.6865344
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3707838
• LogD (pH = 7.4): 1.9207748
• Log P: 3.7762845
• Molar Refractivity: 88.3167 cm^3
• Polarizability: 34.543537 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds