3-methylundecanoic acid

• ChemBase ID: 247059
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: C(=O)(CC(CCCCCCCC)C)O
• Canonical SMILES: CCCCCCCCC(CC(=O)O)C
• InChI: InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-11(2)10-12(13)14/h11H,3-10H2,1-2H3,(H,13,14)
• InChIKey: SHTJBHFHMAKAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00154316
• PubChem SID: 164302969
• PubChem CID: 3017629

CALCULATED PROPERTIES

• Acid pKa: 4.9983754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7005997
• LogD (pH = 7.4): 1.9486212
• Log P: 4.3207583
• Molar Refractivity: 58.6272 cm^3
• Polarizability: 23.339931 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.966

Product Information

• Purity: 95%