3-(propan-2-yl)pentanedioic acid

• ChemBase ID: 106885
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(C)C(CC(=O)O)CC(=O)O
• Canonical SMILES: CC(C(CC(=O)O)CC(=O)O)C
• InChI: InChI=1S/C8H14O4/c1-5(2)6(3-7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
• InChIKey: UCKCQQMLUHXLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)pentanedioic acid
• IUPAC Traditional name: 3-isopropylpentanedioic acid
• Synonyms: β-ISOPROPYLGLUTARIC ACID

Database IDs

• CAS Number: 4165-99-5
• PubChem SID: 162090110
• PubChem CID: 77824

CALCULATED PROPERTIES

• Acid pKa: 4.1463695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9880496
• LogD (pH = 7.4): -4.492842
• Log P: 1.0646925
• Molar Refractivity: 41.8362 cm^3
• Polarizability: 16.595043 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201758

MP Biomedicals Rare Chemical collection