hept-3-ene-1,7-diol

• ChemBase ID: 112569
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: OCCC/C=C/CCO
• Canonical SMILES: OCCC/C=C/CCO
• InChI: InChI=1S/C7H14O2/c8-6-4-2-1-3-5-7-9/h1-2,8-9H,3-7H2
• InChIKey: DOOJAFNLRWSMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-3-ene-1,7-diol
• IUPAC Traditional name: hept-3-ene-1,7-diol
• Synonyms: 1,7-DIHYDROXYHEPTENE-3

Database IDs

• PubChem SID: 162106703
• PubChem CID: 5782052

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.34042767
• LogD (pH = 7.4): 0.34042767
• Log P: 0.34042767
• Molar Refractivity: 38.9832 cm^3
• Polarizability: 14.619627 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224673

MP Biomedicals Rare Chemical collection