2,6-dimethyloct-7-ene-2,3-diol

• ChemBase ID: 187305
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: C(C(CCC(C=C)C)O)(O)(C)C
• Canonical SMILES: C=CC(CCC(C(O)(C)C)O)C
• InChI: InChI=1S/C10H20O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5,8-9,11-12H,1,6-7H2,2-4H3
• InChIKey: SKKRPDNROZIXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloct-7-ene-2,3-diol
• IUPAC Traditional name: 2,6-dimethyloct-7-ene-2,3-diol

Database IDs

• PubChem SID: 164243215
• PubChem CID: 3609265

CALCULATED PROPERTIES

• Acid pKa: 13.8492775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7443072
• LogD (pH = 7.4): 1.744307
• Log P: 1.7443072
• Molar Refractivity: 50.9491 cm^3
• Polarizability: 20.144672 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds