3,7-dimethyloct-6-en-1-yn-3-yl acetate

• ChemBase ID: 119529
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C(#C)C(OC(=O)C)(CCC=C(C)C)C
• Canonical SMILES: C#CC(OC(=O)C)(CCC=C(C)C)C
• InChI: InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3
• InChIKey: JNVHVDDAOGRVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyloct-6-en-1-yn-3-yl acetate
• IUPAC Traditional name: 3,7-dimethyloct-6-en-1-yn-3-yl acetate
• Synonyms: 3,7-dimethyloct-6-en-1-yn-3-yl acetate

Database IDs

• PubChem SID: 162107647
• PubChem CID: 119866

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5854511
• LogD (pH = 7.4): 2.5854511
• Log P: 2.5854511
• Molar Refractivity: 57.7756 cm^3
• Polarizability: 22.256973 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds