2-(2-methylpropyl)pentanedioic acid

• ChemBase ID: 237727
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(=O)(C(CC(C)C)CCC(=O)O)O
• Canonical SMILES: CC(CC(C(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C9H16O4/c1-6(2)5-7(9(12)13)3-4-8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: LHSAKGVBHJUEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)pentanedioic acid
• IUPAC Traditional name: 2-(2-methylpropyl)pentanedioic acid
• Synonyms: 2-(2-methylpropyl)pentanedioic acid

Database IDs

• MDL Number: MFCD20639402
• PubChem SID: 164293637
• PubChem CID: 22497364

CALCULATED PROPERTIES

• Acid pKa: 4.213922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17588516
• LogD (pH = 7.4): -3.692217
• Log P: 1.7652284
• Molar Refractivity: 46.4631 cm^3
• Polarizability: 18.41525 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%