5-methylhex-5-en-3-ol

• ChemBase ID: 108787
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC(O)CC(=C)C
• Canonical SMILES: CCC(CC(=C)C)O
• InChI: InChI=1S/C7H14O/c1-4-7(8)5-6(2)3/h7-8H,2,4-5H2,1,3H3
• InChIKey: LZJQEGCYVOMQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhex-5-en-3-ol
• IUPAC Traditional name: 5-methylhex-5-en-3-ol
• Synonyms: 5-METHYL-5-HEXEN-3-OL

Database IDs

• CAS Number: 89794-39-8
• PubChem SID: 162094449
• PubChem CID: 144263

CALCULATED PROPERTIES

• Acid pKa: 18.517076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6837926
• LogD (pH = 7.4): 1.6837926
• Log P: 1.6837927
• Molar Refractivity: 35.4038 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208714

MP Biomedicals Rare Chemical collection