2-methyloct-2-ene

• ChemBase ID: 112669
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CCCCCC=C(C)C
• Canonical SMILES: CCCCCC=C(C)C
• InChI: InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h8H,4-7H2,1-3H3
• InChIKey: YBOZNTGUYASNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloct-2-ene
• IUPAC Traditional name: 2-methyloct-2-ene
• Synonyms: 2-METHYL-2-OCTENE

Database IDs

• CAS Number: 16993-86-5
• PubChem SID: 162098282
• PubChem CID: 140163

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9017148
• LogD (pH = 7.4): 3.9017148
• Log P: 3.9017148
• Molar Refractivity: 44.0088 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 - 05225252

MP Biomedicals Rare Chemical collection