8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol

• ChemBase ID: 493670
• Molecular Formular: C18H35NO2
• Molecular Mass: 297.476
• Monoisotopic Mass: 297.26677937
• SMILES: C(O)(CC=C)(CC=C)CNCCC(CCCC(O)(C)C)C
• Canonical SMILES: C=CCC(CC=C)(CNCCC(CCCC(O)(C)C)C)O
• InChI: InChI=1S/C18H35NO2/c1-6-11-18(21,12-7-2)15-19-14-10-16(3)9-8-13-17(4,5)20/h6-7,16,19-21H,1-2,8-15H2,3-5H3
• InChIKey: IVUSDQNZHOZQNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol
• IUPAC Traditional name: 8-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}-2,6-dimethyloctan-2-ol
• Synonyms: 4-{[(7-hydroxy-3,7-dimethyloctyl)amino]methyl}-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290846
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.11201741
• LogD (pH = 7.4): 0.51516926
• Log P: 3.3454745
• Molar Refractivity: 91.5918 cm^3
• Polarizability: 36.18783 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.16
• LOG S: -3.06
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 13