ethyl hept-2-enoate

• ChemBase ID: 106924
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCC/C=C/C(=O)OCC
• Canonical SMILES: CCCC/C=C/C(=O)OCC
• InChI: InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3
• InChIKey: CYLQPOIZDBIXFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl hept-2-enoate
• IUPAC Traditional name: ethyl hept-2-enoate
• Synonyms: ETHYL 2-HEPTENOATE

Database IDs

• CAS Number: 54340-72-6
• PubChem SID: 162093470
• PubChem CID: 5358363

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9893236
• LogD (pH = 7.4): 2.9893236
• Log P: 2.9893236
• Molar Refractivity: 46.2856 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201924

MP Biomedicals Rare Chemical collection