2,2-dimethylhex-5-en-3-ol

• ChemBase ID: 112870
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC(C)(C)C(O)CC=C
• Canonical SMILES: C=CCC(C(C)(C)C)O
• InChI: InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5,7,9H,1,6H2,2-4H3
• InChIKey: PXYGGMCZALUAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhex-5-en-3-ol
• IUPAC Traditional name: 2,2-dimethylhex-5-en-3-ol
• Synonyms: 2,2-DIMETHYL-5-HEXEN-3-OL

Database IDs

• CAS Number: 19550-89-1
• PubChem SID: 162097763
• PubChem CID: 140556

CALCULATED PROPERTIES

• Acid pKa: 19.416853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.183405
• LogD (pH = 7.4): 2.1834052
• Log P: 2.1834052
• Molar Refractivity: 39.9915 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226343

MP Biomedicals Rare Chemical collection