3,7-dimethyloct-1-en-2-ol

• ChemBase ID: 109119
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CC(C)CCCC(C)C(=C)O
• Canonical SMILES: CC(CCCC(C(=C)O)C)C
• InChI: InChI=1S/C10H20O/c1-8(2)6-5-7-9(3)10(4)11/h8-9,11H,4-7H2,1-3H3
• InChIKey: WZRRRLLETLZJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-1-en-2-ol
• IUPAC Traditional name: 3,7-dimethyloct-1-en-2-ol
• Synonyms: TETRAHYDRO ALLO OCIMENOL

Database IDs

• CAS Number: 41678-36-8
• PubChem SID: 162094669
• PubChem CID: 162479

CALCULATED PROPERTIES

• Acid pKa: 11.207677
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.541524
• LogD (pH = 7.4): 3.5414572
• Log P: 3.541525
• Molar Refractivity: 49.7208 cm^3
• Polarizability: 19.548393 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209915

MP Biomedicals Rare Chemical collection