(6S)-2,6-dimethyloct-7-en-2-ol

• ChemBase ID: 2022
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: C[C@@H](CCCC(C)(C)O)C=C
• Canonical SMILES: C=C[C@H](CCCC(O)(C)C)C
• InChI: InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m1/s1
• InChIKey: XSNQECSCDATQEL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-2,6-dimethyloct-7-en-2-ol
• IUPAC Traditional name: @2,6-dimethyl-7-octen-2-ol
• Synonyms: 2,6-Dimethyl-7-Octen-2-Ol

Database IDs

• CAS Number: 18479-58-8
• PubChem SID: 46507697; 160965477
• PubChem CID: 1712076

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.530762
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8192108
• LogD (pH = 7.4): 2.8192108
• Log P: 2.8192108
• Molar Refractivity: 49.5876 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -3.19
• Solubility (Water): 1.02e-01 g/l

DETAILS

DrugBank - DB02273

Drug information: experimental