pent-1-en-1-yl 2,2-dimethylpropanoate

• ChemBase ID: 112683
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCC/C=C/OC(=O)C(C)(C)C
• Canonical SMILES: CCC/C=C/OC(=O)C(C)(C)C
• InChI: InChI=1S/C10H18O2/c1-5-6-7-8-12-9(11)10(2,3)4/h7-8H,5-6H2,1-4H3
• InChIKey: CGWWZVQUBASPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-en-1-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: pent-1-en-1-yl 2,2-dimethylpropanoate
• Synonyms: METHYL PENTENYL ISOBUTYRATE

Database IDs

• PubChem SID: 162106768
• PubChem CID: 15321782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5025315
• LogD (pH = 7.4): 3.5025315
• Log P: 3.5025315
• Molar Refractivity: 49.6829 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225274

MP Biomedicals Rare Chemical collection