ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate

C11H16F2O3 — CID 10263419

IUPACethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate
SMILESC=CC(CCC)C(F)(F)C(=O)C(=O)OCC
InChIInChI=1S/C11H16F2O3/c1-4-7-8(5-2)11(12,13)9(14)10(15)16-6-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJFCCVTUHIDORBW-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.36
Rot. Bonds7

About ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate

ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate (PubChem CID 10263419) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate
PubChem CID10263419
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Nameethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate
SMILESC=CC(CCC)C(F)(F)C(=O)C(=O)OCC
InChIInChI=1S/C11H16F2O3/c1-4-7-8(5-2)11(12,13)9(14)10(15)16-6-3/h5,8H,2,4,6-7H2,1,3H3
InChIKeyJFCCVTUHIDORBW-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate?
The IUPAC name of ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate (CID 10263419) is ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate.
What is the SMILES notation for ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate?
The canonical SMILES for ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate is C=CC(CCC)C(F)(F)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate?
The InChIKey is JFCCVTUHIDORBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-4-7-8(5-2)11(12,13)9(14)10(15)16-6-3/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate?
ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate has a molecular weight of 234.24 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethenyl-3,3-difluoro-2-oxoheptanoate is sourced from PubChem (CID 10263419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).