(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaene-2,3-diol

• ChemBase ID: 304724
• Molecular Formular: C30H52O2
• Molecular Mass: 444.73268
• Monoisotopic Mass: 444.3967309
• SMILES: CC(C(CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)O)(C)O
• Canonical SMILES: C/C(=C\CC/C=C(/CC/C=C(/CCC(C(O)(C)C)O)\C)\C)/CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C30H52O2/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29(31)30(7,8)32/h14-16,20-21,29,31-32H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
• InChIKey: GRPNWQFOKYUABH-BANQPHDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaene-2,3-diol
• IUPAC Traditional name: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaene-2,3-diol
• Synonyms: Squalene-2,3-diol

Database IDs

• CAS Number: 14031-37-9

CALCULATED PROPERTIES

• Acid pKa: 13.842453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.281572
• LogD (pH = 7.4): 8.281572
• Log P: 8.281572
• Molar Refractivity: 146.9654 cm^3
• Polarizability: 56.122326 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Oil