7-methyloct-3-yne

• ChemBase ID: 112820
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: CCC#CCCC(C)C
• Canonical SMILES: CCC#CCCC(C)C
• InChI: InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h9H,4,7-8H2,1-3H3
• InChIKey: ZDXUMWBWHSCWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyloct-3-yne
• IUPAC Traditional name: 7-methyloct-3-yne
• Synonyms: 7-METHYL-3-OCTYNE

Database IDs

• PubChem SID: 162106787
• PubChem CID: 142132

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.892001
• LogD (pH = 7.4): 3.892001
• Log P: 3.892001
• Molar Refractivity: 42.5202 cm^3
• Polarizability: 16.258823 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226037

MP Biomedicals Rare Chemical collection