diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate

C12H17FO5 — CID 54353561

IUPACdiethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate
SMILESCCOC=C(C(=O)OCC)C(F)=CC(=O)OCC
InChIInChI=1S/C12H17FO5/c1-4-16-8-9(12(15)18-6-3)10(13)7-11(14)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyUHMVMFIFQUFWFM-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.89
Rot. Bonds7

About diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate

diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate (PubChem CID 54353561) has the molecular formula C12H17FO5 and a molecular weight of 260.26 g/mol. Its IUPAC name is diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate.

Molecular Properties

Compound Namediethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate
PubChem CID54353561
Molecular FormulaC12H17FO5
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Namediethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate
SMILESCCOC=C(C(=O)OCC)C(F)=CC(=O)OCC
InChIInChI=1S/C12H17FO5/c1-4-16-8-9(12(15)18-6-3)10(13)7-11(14)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyUHMVMFIFQUFWFM-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate?
The IUPAC name of diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate (CID 54353561) is diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate.
What is the SMILES notation for diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate?
The canonical SMILES for diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate is CCOC=C(C(=O)OCC)C(F)=CC(=O)OCC.
What is the InChIKey of diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate?
The InChIKey is UHMVMFIFQUFWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO5/c1-4-16-8-9(12(15)18-6-3)10(13)7-11(14)17-5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate?
diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate has a molecular weight of 260.26 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(ethoxymethylidene)-3-fluoropent-2-enedioate is sourced from PubChem (CID 54353561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).