3-methylnonanoic acid

• ChemBase ID: 269454
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(=O)(CC(CCCCCC)C)O
• Canonical SMILES: CCCCCCC(CC(=O)O)C
• InChI: InChI=1S/C10H20O2/c1-3-4-5-6-7-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
• InChIKey: ZDIXEQISPGRDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylnonanoic acid
• IUPAC Traditional name: 3-methylnonanoic acid
• Synonyms: 3-methylnonanoic acid

Database IDs

• MDL Number: MFCD02258980
• PubChem SID: 164325364
• PubChem CID: 232569

CALCULATED PROPERTIES

• Acid pKa: 5.2551856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9913826
• LogD (pH = 7.4): 1.3012582
• Log P: 3.4316213
• Molar Refractivity: 49.4252 cm^3
• Polarizability: 19.6566 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.908

Product Information

• Purity: 95%