methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate

• ChemBase ID: 181163
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: C1(=O)C(C(=O)OC)CCC(=O)C1C(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)C1C(=O)CCC(C1=O)C(=O)OC
• InChI: InChI=1S/C20H32O5/c1-3-4-5-6-7-8-9-10-11-12-16(21)18-17(22)14-13-15(19(18)23)20(24)25-2/h15,18H,3-14H2,1-2H3
• InChIKey: NNENEEZZPNGAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164237073
• PubChem CID: 3756353

CALCULATED PROPERTIES

• Acid pKa: 3.098795
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7756286
• LogD (pH = 7.4): 3.6042833
• Log P: 5.467442
• Molar Refractivity: 95.8801 cm^3
• Polarizability: 37.83946 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds