non-8-ene-2,4-diol

• ChemBase ID: 88423
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: OC(C)CC(CCCC=C)O
• Canonical SMILES: C=CCCCC(CC(O)C)O
• InChI: InChI=1S/C9H18O2/c1-3-4-5-6-9(11)7-8(2)10/h3,8-11H,1,4-7H2,2H3
• InChIKey: BCYQTARIMBPDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: non-8-ene-2,4-diol
• IUPAC Traditional name: non-8-ene-2,4-diol
• Synonyms: 2,4-Dihydroxynon-8-ene; Non-8-ene-2,4-diol

Database IDs

• CAS Number: 187874-25-5
• PubChem SID: 162075381
• PubChem CID: 3808271

CALCULATED PROPERTIES

• Acid pKa: 15.033315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2366711
• LogD (pH = 7.4): 1.2366711
• Log P: 1.2366711
• Molar Refractivity: 46.6277 cm^3
• Polarizability: 18.302015 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant