hept-4-enal

• ChemBase ID: 110589
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC/C=C/CCC=O
• Canonical SMILES: CC/C=C/CCC=O
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3
• InChIKey: VVGOCOMZRGWHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-4-enal
• IUPAC Traditional name: hept-4-enal
• Synonyms: cis-4-HEPTEN-1-AL

Database IDs

• CAS Number: 6728-31-0
• EC Number: 229-779-7
• PubChem SID: 162095900
• PubChem CID: 5283318

CALCULATED PROPERTIES

• Acid pKa: 15.721457
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7349269
• LogD (pH = 7.4): 1.7349269
• Log P: 1.7349269
• Molar Refractivity: 35.8658 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215631

MP Biomedicals Rare Chemical collection