3-(methoxycarbonyl)-5-methylhexanoic acid

• ChemBase ID: 302531
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(C)CC(CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)C(CC(=O)O)CC(C)C
• InChI: InChI=1S/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: AJNNFMRCMKGYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-5-methylhexanoic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-5-methylhexanoic acid
• Synonyms: (S)-3-Methoxycarbonyl-5-methylhexanoic acid; (S)-(-)-2-Isobutylsuccinic acid 1-methyl ester; (S)-(-)-2-异丁基丁二酸-1-甲酯

Database IDs

• CAS Number: 213270-36-1
• EC Number: 000-000-0
• MDL Number: MFCD01091033
• Beilstein Number: 8110824

CALCULATED PROPERTIES

• Acid pKa: 4.529129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45275804
• LogD (pH = 7.4): -1.3187253
• Log P: 1.4665538
• Molar Refractivity: 46.6312 cm^3
• Polarizability: 18.653965 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%, ee 98+%