2,2-dimethylheptanoic acid

• ChemBase ID: 236429
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(=O)(C(CCCCC)(C)C)O
• Canonical SMILES: CCCCCC(C(=O)O)(C)C
• InChI: InChI=1S/C9H18O2/c1-4-5-6-7-9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
• InChIKey: QRMMMWOSHHVOCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylheptanoic acid
• IUPAC Traditional name: 2,2-dimethylheptanoic acid
• Synonyms: 2,2-dimethylheptanoic acid

Database IDs

• MDL Number: MFCD00128234
• PubChem SID: 164292339
• PubChem CID: 9801869

CALCULATED PROPERTIES

• Acid pKa: 5.1397333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.837263
• LogD (pH = 7.4): 1.1145788
• Log P: 3.3544655
• Molar Refractivity: 44.7501 cm^3
• Polarizability: 17.8164 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%