methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 180966
• Molecular Formular: C23H38O5
• Molecular Mass: 394.54482
• Monoisotopic Mass: 394.27192432
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)OC)C(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)C1=C(OC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C23H38O5/c1-6-7-8-9-10-11-12-13-14-15-17(24)19-18(27-4)16-23(2,3)20(21(19)25)22(26)28-5/h20H,6-16H2,1-5H3
• InChIKey: IYDDVEFHLYPXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 3-dodecanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164236876
• PubChem CID: 5221446

CALCULATED PROPERTIES

• Acid pKa: 9.147705
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.091489
• LogD (pH = 7.4): 6.0839524
• Log P: 5.8582525
• Molar Refractivity: 111.884 cm^3
• Polarizability: 43.7256 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds