2,5-dimethylhex-1-ene

• ChemBase ID: 112869
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC(C)CCC(=C)C
• Canonical SMILES: CC(CCC(=C)C)C
• InChI: InChI=1S/C8H16/c1-7(2)5-6-8(3)4/h8H,1,5-6H2,2-4H3
• InChIKey: ISZWTVCVSJVEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhex-1-ene
• IUPAC Traditional name: 1-hexene, 2,5-dimethyl-
• Synonyms: 2,5-DIMETHYL-1-HEXENE

Database IDs

• CAS Number: 6975-92-4
• PubChem SID: 162098378
• PubChem CID: 33451

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3575304
• LogD (pH = 7.4): 3.3575304
• Log P: 3.3575304
• Molar Refractivity: 38.2829 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226342

MP Biomedicals Rare Chemical collection