1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate

• ChemBase ID: 182708
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: C(C(C(=O)OCC)C(=O)C)(C(C(=O)OCC)C(=O)C)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CCOC(=O)C(C(C(C(=O)OCC)C(=O)C)c1ccc(cc1)OCCC(C)C)C(=O)C
• InChI: InChI=1S/C24H34O7/c1-7-29-23(27)20(16(5)25)22(21(17(6)26)24(28)30-8-2)18-9-11-19(12-10-18)31-14-13-15(3)4/h9-12,15,20-22H,7-8,13-14H2,1-6H3
• InChIKey: ACWPHFJHVAZJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate
• IUPAC Traditional name: 1,5-diethyl 2,4-diacetyl-3-[4-(3-methylbutoxy)phenyl]pentanedioate

Database IDs

• PubChem SID: 164238618
• PubChem CID: 3095534

CALCULATED PROPERTIES

• Acid pKa: 14.659249
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.520835
• LogD (pH = 7.4): 4.520835
• Log P: 4.054168
• Molar Refractivity: 116.388 cm^3
• Polarizability: 45.857727 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds