propan-2-yl 3-methylbut-2-enoate

• ChemBase ID: 110789
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC(C)OC(=O)C=C(C)C
• Canonical SMILES: CC(OC(=O)C=C(C)C)C
• InChI: InChI=1S/C8H14O2/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3
• InChIKey: QQVQBUXUAZCLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-methylbut-2-enoate
• IUPAC Traditional name: isopropyl 3-methylbut-2-enoate
• Synonyms: ISOPROPYLTIGLATE

Database IDs

• CAS Number: 1733-25-1
• PubChem SID: 162096166
• PubChem CID: 15613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.315554
• LogD (pH = 7.4): 2.315554
• Log P: 2.315554
• Molar Refractivity: 41.1834 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216332

MP Biomedicals Rare Chemical collection