2,6-dimethylhept-1-ene

• ChemBase ID: 107609
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CC(C)CCCC(=C)C
• Canonical SMILES: CC(CCCC(=C)C)C
• InChI: InChI=1S/C9H18/c1-8(2)6-5-7-9(3)4/h9H,1,5-7H2,2-4H3
• InChIKey: JUUMAEXLYIMEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylhept-1-ene
• IUPAC Traditional name: 2,6-dimethylhept-1-ene
• Synonyms: 2,6-DIMETHYL-1-HEPTENE

Database IDs

• CAS Number: 3074-78-0
• PubChem SID: 162093775
• PubChem CID: 76492

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.802099
• LogD (pH = 7.4): 3.802099
• Log P: 3.802099
• Molar Refractivity: 42.8839 cm^3
• Polarizability: 17.142464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204325

MP Biomedicals Rare Chemical collection