ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C13H19FO4 — CID 68745296

IUPACethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(F)=C/C1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C13H19FO4/c1-5-17-11(15)9(14)7-8-10(13(8,3)4)12(16)18-6-2/h7-8,10H,5-6H2,1-4H3/b9-7-
InChIKeyPMGJJCUMPSWHQL-CLFYSBASSA-N
MW258.29 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 68745296) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID68745296
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Nameethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(F)=C/C1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C13H19FO4/c1-5-17-11(15)9(14)7-8-10(13(8,3)4)12(16)18-6-2/h7-8,10H,5-6H2,1-4H3/b9-7-
InChIKeyPMGJJCUMPSWHQL-CLFYSBASSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 68745296) is ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)/C(F)=C/C1C(C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PMGJJCUMPSWHQL-CLFYSBASSA-N. The full InChI is InChI=1S/C13H19FO4/c1-5-17-11(15)9(14)7-8-10(13(8,3)4)12(16)18-6-2/h7-8,10H,5-6H2,1-4H3/b9-7-.
What are the key properties of ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 258.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68745296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).