hepta-1,5-diene

• ChemBase ID: 111449
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: C/C=C/CCC=C
• Canonical SMILES: C=CCC/C=C/C
• InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4,6H,1,5,7H2,2H3
• InChIKey: ZGXMNEKDFYUNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hepta-1,5-diene
• IUPAC Traditional name: hepta-1,5-diene
• Synonyms: 1,5-HEPTADIENE

Database IDs

• CAS Number: 1541-23-7
• PubChem SID: 162097135
• PubChem CID: 5364394

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.909797
• LogD (pH = 7.4): 2.909797
• Log P: 2.909797
• Molar Refractivity: 35.1699 cm^3
• Polarizability: 13.22541 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.72 g/ml

DETAILS

MP Biomedicals - 05219219

MP Biomedicals Rare Chemical collection