methyl 3,3-dimethylpent-4-enoate

• ChemBase ID: 244226
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(CC(C=C)(C)C)OC
• Canonical SMILES: COC(=O)CC(C=C)(C)C
• InChI: InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3
• InChIKey: MKLKDUHMZCIBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,3-dimethylpent-4-enoate
• IUPAC Traditional name: methyl 3,3-dimethylpent-4-enoate
• Synonyms: methyl 3,3-dimethylpent-4-enoate

Database IDs

• CAS Number: 63721-05-1
• MDL Number: MFCD00075381
• PubChem SID: 164300136
• PubChem CID: 114129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7952998
• LogD (pH = 7.4): 1.7952998
• Log P: 1.7952998
• Molar Refractivity: 40.3095 cm^3
• Polarizability: 15.986376 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%; 95+%; 98%