3,7,11,15-tetramethylhexadec-2-enoic acid

• ChemBase ID: 89523
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: O=C(/C=C(/CCCC(CCCC(C)CCCC(C)C)C)\C)O
• Canonical SMILES: CC(CCC/C(=C/C(=O)O)/C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)
• InChIKey: WDWBNNBRPVEEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15-tetramethylhexadec-2-enoic acid
• IUPAC Traditional name: 3,7,11,15-tetramethylhexadec-2-enoic acid
• Synonyms: 3,7,11,15-Tetramethylhexadec-2-enoic acid

Database IDs

• MDL Number: MFCD07783045
• PubChem SID: 162076403
• PubChem CID: 5312330

CALCULATED PROPERTIES

• Acid pKa: 5.11781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.826257
• LogD (pH = 7.4): 5.0982785
• Log P: 7.3588247
• Molar Refractivity: 96.1047 cm^3
• Polarizability: 37.85601 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false