2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol

• ChemBase ID: 125922
• Molecular Formular: C43H88O3
• Molecular Mass: 653.15702
• Monoisotopic Mass: 652.67334668
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C
• Canonical SMILES: OCC(OCCC(CCCC(CCCC(CCCC(C)C)C)C)C)COCCC(CCCC(CCCC(CCCC(C)C)C)C)C
• InChI: InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3
• InChIKey: ISDBCJSGCHUHFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[(3,7,11,15-tetramethylhexadecyl)oxy]propan-1-ol
• IUPAC Traditional name: archaeol
• Synonyms: Archaeol lipid; 2,3-Di-O-phytanyl-sn-glycerol; 2,3-Bis[(3,7,11,15-tetramethylhexadecyl)oxy]-1-propanol; Archaeol

Database IDs

• CAS Number: 134108-16-0
• PubChem SID: 162220266
• PubChem CID: 417493
• MeSH Name: archaeol+lipid
• Wikipedia Title: Archaeol

CALCULATED PROPERTIES

• Acid pKa: 14.603089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 15.060838
• LogD (pH = 7.4): 15.060838
• Log P: 15.060838
• Molar Refractivity: 204.5785 cm^3
• Polarizability: 82.02277 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false