(3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol

• ChemBase ID: 1413
• Molecular Formular: C20H42O
• Molecular Mass: 298.54688
• Monoisotopic Mass: 298.32356596
• SMILES: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO
• Canonical SMILES: OCC[C@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
• InChI: InChI=1S/C20H42O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h17-21H,6-16H2,1-5H3/t18-,19-,20-/m0/s1
• InChIKey: AJAKLDUGVSKVDG-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,11S)-3,7,11,15-tetramethylhexadecan-1-ol
• IUPAC Traditional name: ARC
• Brand Name: ARC
• Synonyms: 3,7,11,15-Tetramethyl-Hexadecan-1-Ol

Database IDs

• PubChem SID: 160964873; 46504960
• PubChem CID: 444637

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.109798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.2882223
• LogD (pH = 7.4): 7.2882223
• Log P: 7.2882223
• Molar Refractivity: 95.5413 cm^3
• Polarizability: 38.248028 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 8.18
• LOG S: -7.11
• Solubility (Water): 2.31e-05 g/l

DETAILS

DrugBank - DB01637

Drug information: experimental