2-methylnon-1-en-3-yne

• ChemBase ID: 112824
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CCCCCC#CC(=C)C
• Canonical SMILES: CCCCCC#CC(=C)C
• InChI: InChI=1S/C10H16/c1-4-5-6-7-8-9-10(2)3/h2,4-7H2,1,3H3
• InChIKey: GSFPEKGMYODGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnon-1-en-3-yne
• IUPAC Traditional name: 2-methylnon-1-en-3-yne
• Synonyms: 2-METHYL-1-NONENE-3-YNE

Database IDs

• CAS Number: 70058-00-3
• PubChem SID: 162097645
• PubChem CID: 144373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9889238
• LogD (pH = 7.4): 3.9889238
• Log P: 3.9889238
• Molar Refractivity: 46.8987 cm^3
• Polarizability: 17.8771 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226042

MP Biomedicals Rare Chemical collection