3,5-dimethylhept-3-ene

• ChemBase ID: 112328
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CCC(C)/C=C(\C)/CC
• Canonical SMILES: CCC(/C=C(/CC)\C)C
• InChI: InChI=1S/C9H18/c1-5-8(3)7-9(4)6-2/h7-8H,5-6H2,1-4H3
• InChIKey: OXOLZWHOQAEIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylhept-3-ene
• IUPAC Traditional name: 3,5-dimethylhept-3-ene
• Synonyms: 3,5-DIMETHYL-3-HEPTENE

Database IDs

• PubChem SID: 162106656
• PubChem CID: 5364776

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7441652
• LogD (pH = 7.4): 3.7441652
• Log P: 3.7441652
• Molar Refractivity: 43.9564 cm^3
• Polarizability: 17.142464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223512

MP Biomedicals Rare Chemical collection