2,2,4,6,6-pentamethylhept-3-ene

• ChemBase ID: 111722
• Molecular Formular: C12H24
• Molecular Mass: 168.31896
• Monoisotopic Mass: 168.18780077
• SMILES: C/C(=C\C(C)(C)C)/CC(C)(C)C
• Canonical SMILES: C/C(=C\C(C)(C)C)/CC(C)(C)C
• InChI: InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3
• InChIKey: NBUMCEJRJRRLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,6,6-pentamethylhept-3-ene
• IUPAC Traditional name: 2,2,4,6,6-pentamethylhept-3-ene
• Synonyms: 2,2,4,6,6-PENTAMETHYLHEPTENE-3

Database IDs

• CAS Number: 123-48-8
• PubChem SID: 162096629
• PubChem CID: 5365103

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6312785
• LogD (pH = 7.4): 4.6312785
• Log P: 4.6312785
• Molar Refractivity: 57.4552 cm^3
• Polarizability: 22.682592 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220563

MP Biomedicals Rare Chemical collection