2,2-dimethylhex-3-ene

• ChemBase ID: 107255
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CC/C=C/C(C)(C)C
• Canonical SMILES: CC/C=C/C(C)(C)C
• InChI: InChI=1S/C8H16/c1-5-6-7-8(2,3)4/h6-7H,5H2,1-4H3
• InChIKey: JPLZSSHKQZJYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhex-3-ene
• IUPAC Traditional name: 2,2-dimethylhex-3-ene
• Synonyms: 2,2-DIMETHYL 1-3-HEXENE,TRANS

Database IDs

• CAS Number: 3123-93-1
• PubChem SID: 162094521
• PubChem CID: 5357261

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3562825
• LogD (pH = 7.4): 3.3562825
• Log P: 3.3562825
• Molar Refractivity: 39.5485 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203069

MP Biomedicals Rare Chemical collection