6-methyltetradecanoic acid

• ChemBase ID: 174336
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCCCCCCCC(CCCCC(=O)O)C
• Canonical SMILES: CCCCCCCCC(CCCCC(=O)O)C
• InChI: InChI=1S/C15H30O2/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
• InChIKey: SMOJEURVXRRQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyltetradecanoic acid
• IUPAC Traditional name: 6-methyltetradecanoic acid
• Synonyms: 6-Methyltetradecanoic Acid

Database IDs

• CAS Number: 53696-18-7
• PubChem SID: 164230246
• PubChem CID: 58340751

CALCULATED PROPERTIES

• Acid pKa: 5.002084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0371194
• LogD (pH = 7.4): 3.285765
• Log P: 5.6544647
• Molar Refractivity: 72.4302 cm^3
• Polarizability: 28.869673 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexanes
• Apperance: Colourless Oil