hept-6-en-2-ol

• ChemBase ID: 246792
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C(=C)CCCC(O)C
• Canonical SMILES: C=CCCCC(O)C
• InChI: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3,7-8H,1,4-6H2,2H3
• InChIKey: RVXLYPSYVXXSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-en-2-ol
• IUPAC Traditional name: hept-6-en-2-ol
• Synonyms: hept-6-en-2-ol

Database IDs

• MDL Number: MFCD07780254
• PubChem SID: 164302702
• PubChem CID: 11506447

CALCULATED PROPERTIES

• Acid pKa: 17.759136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8070463
• LogD (pH = 7.4): 1.8070463
• Log P: 1.8070463
• Molar Refractivity: 35.7998 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%