3-methylhepta-1,5-diene

• ChemBase ID: 111997
• Molecular Formular: C8H14
• Molecular Mass: 110.19676
• Monoisotopic Mass: 110.10955045
• SMILES: C/C=C/CC(C)C=C
• Canonical SMILES: C/C=C/CC(C=C)C
• InChI: InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h4-6,8H,2,7H2,1,3H3
• InChIKey: QIWJMWAOAINRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhepta-1,5-diene
• IUPAC Traditional name: 3-methylhepta-1,5-diene
• Synonyms: 3-METHYL-1,5-HEPTADIENE

Database IDs

• CAS Number: 4894-62-6
• PubChem SID: 162096762
• PubChem CID: 5364396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.196816
• LogD (pH = 7.4): 3.196816
• Log P: 3.196816
• Molar Refractivity: 39.7185 cm^3
• Polarizability: 15.07101 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222115

MP Biomedicals Rare Chemical collection