diethyl (E)-2-ethyl-3-fluorobut-2-enedioate

C10H15FO4 — CID 10059225

IUPACdiethyl (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(/CC)C(=O)OCC
InChIInChI=1S/C10H15FO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7+
InChIKeyCUPMNSLRTJVKJN-BQYQJAHWSA-N
MW218.22 g/mol
LogP1.75
Rot. Bonds5

About diethyl (E)-2-ethyl-3-fluorobut-2-enedioate

diethyl (E)-2-ethyl-3-fluorobut-2-enedioate (PubChem CID 10059225) has the molecular formula C10H15FO4 and a molecular weight of 218.22 g/mol. Its IUPAC name is diethyl (E)-2-ethyl-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-ethyl-3-fluorobut-2-enedioate
PubChem CID10059225
Molecular FormulaC10H15FO4
Molecular Weight218.22 g/mol
Exact Mass218.10
IUPAC Namediethyl (E)-2-ethyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(/CC)C(=O)OCC
InChIInChI=1S/C10H15FO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7+
InChIKeyCUPMNSLRTJVKJN-BQYQJAHWSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (E)-2-ethyl-3-fluorobut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dimethyl 2-ethyl-3-methylmaleate
CID 5373405
Diethyl Isopropylidenesuccinate
CID 251287
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
3,4-Diethyl-2,5-furandione
CID 10464527
Dimethyl 2-ethyl-3-methylbut-2-enedioate
CID 593028
3-ethyl-4-methyl-5H-furan-2-one
CID 24975321
ethyl (2Z)-4-fluoro-3-methylpent-2-enoate
CID 23234171
butyl (E)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959748
butyl (Z)-2,3-difluoro-4,4-dimethylpent-2-enoate
CID 100959752
Ethyl 2-fluoro-3-(methoxymethyl)hex-2-enoate
CID 134854090
(E)-diethyl 3-methylpent-2-enedioate
CID 1715082
3-Methylglutaconic acid methyl ethyl ester
CID 5466576

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-ethyl-3-fluorobut-2-enedioate?
The IUPAC name of diethyl (E)-2-ethyl-3-fluorobut-2-enedioate (CID 10059225) is diethyl (E)-2-ethyl-3-fluorobut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-ethyl-3-fluorobut-2-enedioate?
The canonical SMILES for diethyl (E)-2-ethyl-3-fluorobut-2-enedioate is CCOC(=O)/C(F)=C(/CC)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-ethyl-3-fluorobut-2-enedioate?
The InChIKey is CUPMNSLRTJVKJN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15FO4/c1-4-7(9(12)14-5-2)8(11)10(13)15-6-3/h4-6H2,1-3H3/b8-7+.
What are the key properties of diethyl (E)-2-ethyl-3-fluorobut-2-enedioate?
diethyl (E)-2-ethyl-3-fluorobut-2-enedioate has a molecular weight of 218.22 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-ethyl-3-fluorobut-2-enedioate is sourced from PubChem (CID 10059225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).