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

• ChemBase ID: 112330
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC(C)(O)CC(=C)C
• Canonical SMILES: CCC(CC(=C)C)(O)C
• InChI: InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h9H,2,5-6H2,1,3-4H3
• InChIKey: TXUQLVYIQXLUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106657
• PubChem CID: 552026

CALCULATED PROPERTIES

• Acid pKa: 19.364342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9643692
• LogD (pH = 7.4): 1.9643693
• Log P: 1.9643693
• Molar Refractivity: 40.042 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 - 05223516

MP Biomedicals Rare Chemical collection