methyl 2,2-dimethylpent-4-ynoate

• ChemBase ID: 246647
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(C(CC#C)(C)C)OC
• Canonical SMILES: COC(=O)C(CC#C)(C)C
• InChI: InChI=1S/C8H12O2/c1-5-6-8(2,3)7(9)10-4/h1H,6H2,2-4H3
• InChIKey: NRPMIZFGLVJJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethylpent-4-ynoate
• IUPAC Traditional name: methyl 2,2-dimethylpent-4-ynoate
• Synonyms: methyl 2,2-dimethylpent-4-ynoate

Database IDs

• PubChem SID: 164302557
• PubChem CID: 13134461

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8040674
• LogD (pH = 7.4): 1.8040674
• Log P: 1.8040674
• Molar Refractivity: 38.7788 cm^3
• Polarizability: 15.135461 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%