2-methyloct-3-ene

• ChemBase ID: 112673
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CCCC/C=C/C(C)C
• Canonical SMILES: CCCC/C=C/C(C)C
• InChI: InChI=1S/C9H18/c1-4-5-6-7-8-9(2)3/h7-9H,4-6H2,1-3H3
• InChIKey: RXYSIDRRVRTDIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloct-3-ene
• IUPAC Traditional name: 2-methyloct-3-ene
• Synonyms: 2-METHYL-trans-3-OCTENE

Database IDs

• CAS Number: 52937-36-7
• PubChem SID: 162097390
• PubChem CID: 5365951

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9453726
• LogD (pH = 7.4): 3.9453726
• Log P: 3.9453726
• Molar Refractivity: 44.2754 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 - 05225261

MP Biomedicals Rare Chemical collection