1,3-bis(decyl) 2-methylpropanedioate

• ChemBase ID: 79778
• Molecular Formular: C24H46O4
• Molecular Mass: 398.61964
• Monoisotopic Mass: 398.33960995
• SMILES: O=C(C(C(=O)OCCCCCCCCCC)C)OCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCC)C
• InChI: InChI=1S/C24H46O4/c1-4-6-8-10-12-14-16-18-20-27-23(25)22(3)24(26)28-21-19-17-15-13-11-9-7-5-2/h22H,4-21H2,1-3H3
• InChIKey: KEIQGVOMWXECMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(decyl) 2-methylpropanedioate
• IUPAC Traditional name: 1,3-bis(decyl) 2-methylpropanedioate
• Synonyms: didecyl 2-methylmalonate

Database IDs

• MDL Number: MFCD00204361
• PubChem SID: 162044541
• PubChem CID: 2775463

CALCULATED PROPERTIES

• Acid pKa: 8.098642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.485195
• LogD (pH = 7.4): 8.407735
• Log P: 8.4862795
• Molar Refractivity: 116.0597 cm^3
• Polarizability: 46.461414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false