(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

• ChemBase ID: 128973
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(=O)O
• Canonical SMILES: C[C@@H](CCCC(CC(=O)O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1
• InChIKey: RLCKHJSFHOZMDR-PWCSWUJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,11R)-3,7,11,15-tetramethylhexadecanoic acid
• IUPAC Traditional name: phytanic acid
• Synonyms: Phytanic acid; phytanoic acid

Database IDs

• CAS Number: 14721-66-5
• PubChem SID: 162223275
• PubChem CID: 468706
• MeSH Name: Phytanic+acid
• Wikipedia Title: Phytanic_acid

CALCULATED PROPERTIES

• Acid pKa: 5.0408325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8163633
• LogD (pH = 7.4): 5.071989
• Log P: 7.4046593
• Molar Refractivity: 95.278 cm^3
• Polarizability: 38.092808 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false