(4E)-6-methyltetradec-4-enoic acid

• ChemBase ID: 174337
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: CCCCCCCCC(/C=C/CCC(=O)O)C
• Canonical SMILES: CCCCCCCCC(/C=C/CCC(=O)O)C
• InChI: InChI=1S/C15H28O2/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-15(16)17/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,16,17)/b12-9+
• InChIKey: LVZPJXXSDYQXFY-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-methyltetradec-4-enoic acid
• IUPAC Traditional name: (4E)-6-methyltetradec-4-enoic acid
• Synonyms: 6-Methyl-4-tetradecenoic Acid

Database IDs

• PubChem SID: 164230247
• PubChem CID: 71750610

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 4.937285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6252275
• LogD (pH = 7.4): 2.864065
• Log P: 5.292543
• Molar Refractivity: 73.5468 cm^3
• Polarizability: 28.631071 Å^3

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Colourless Oil