hept-3-en-1-ol

• ChemBase ID: 108992
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC/C=C/CCO
• Canonical SMILES: CCC/C=C/CCO
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: SDZQUCJFTUULJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-3-en-1-ol
• IUPAC Traditional name: hept-3-en-1-ol
• Synonyms: 3-HEPTEN-1-OL

Database IDs

• CAS Number: 1708-81-2
• EC Number: 216-964-2
• PubChem SID: 162094963
• PubChem CID: 5318018

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7771063
• LogD (pH = 7.4): 1.7771063
• Log P: 1.7771063
• Molar Refractivity: 37.0545 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209453

MP Biomedicals Rare Chemical collection