(3E)-2,5-dimethylhex-3-ene-2,5-diol

• ChemBase ID: 288303
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CC(O)(C)/C=C/C(O)(C)C
• Canonical SMILES: CC(/C=C/C(O)(C)C)(O)C
• InChI: InChI=1S/C8H16O2/c1-7(2,9)5-6-8(3,4)10/h5-6,9-10H,1-4H3/b6-5+
• InChIKey: CPEMSVQIDGEZCG-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2,5-dimethylhex-3-ene-2,5-diol
• IUPAC Traditional name: (3E)-2,5-dimethylhex-3-ene-2,5-diol
• Synonyms: 2,5-Dimethylhex-3-ene-2,5-diol

Database IDs

• CAS Number: 142-30-3
• MDL Number: MFCD00004468
• PubChem SID: 180673834
• PubChem CID: 5875483

CALCULATED PROPERTIES

• Acid pKa: 14.720104
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71283996
• LogD (pH = 7.4): 0.71283996
• Log P: 0.71283996
• Molar Refractivity: 42.9862 cm^3
• Polarizability: 16.460238 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%