3,7-dimethylnona-1,6-dien-3-ol

• ChemBase ID: 111716
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: CC/C(=C/CCC(C)(O)C=C)/C
• Canonical SMILES: CC/C(=C/CCC(C=C)(O)C)/C
• InChI: InChI=1S/C11H20O/c1-5-10(3)8-7-9-11(4,12)6-2/h6,8,12H,2,5,7,9H2,1,3-4H3
• InChIKey: KRLBLPBPZSSIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylnona-1,6-dien-3-ol
• IUPAC Traditional name: 3,7-dimethylnona-1,6-dien-3-ol
• Synonyms: ETHYL LINALOOL

Database IDs

• PubChem SID: 162106523
• PubChem CID: 6433547

CALCULATED PROPERTIES

• Acid pKa: 18.459389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.092061
• LogD (pH = 7.4): 3.092061
• Log P: 3.092061
• Molar Refractivity: 54.8076 cm^3
• Polarizability: 21.161276 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220526

MP Biomedicals Rare Chemical collection