diethyl (E)-4,4-difluoropent-2-enedioate

C9H12F2O4 — CID 15651595

IUPACdiethyl (E)-4,4-difluoropent-2-enedioate
SMILESCCOC(=O)/C=C/C(F)(F)C(=O)OCC
InChIInChI=1S/C9H12F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyXSGPXPJXYSTCTI-AATRIKPKSA-N
MW222.19 g/mol
LogP1.30
Rot. Bonds5

About diethyl (E)-4,4-difluoropent-2-enedioate

diethyl (E)-4,4-difluoropent-2-enedioate (PubChem CID 15651595) has the molecular formula C9H12F2O4 and a molecular weight of 222.19 g/mol. Its IUPAC name is diethyl (E)-4,4-difluoropent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-4,4-difluoropent-2-enedioate
PubChem CID15651595
Molecular FormulaC9H12F2O4
Molecular Weight222.19 g/mol
Exact Mass222.07
IUPAC Namediethyl (E)-4,4-difluoropent-2-enedioate
SMILESCCOC(=O)/C=C/C(F)(F)C(=O)OCC
InChIInChI=1S/C9H12F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5+
InChIKeyXSGPXPJXYSTCTI-AATRIKPKSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl (E)-4,4-difluoropent-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

2-Pentenedioic acid, 1,5-diethyl ester
CID 637576
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 131853136
Ethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 154120336
ethyl (Z)-2-fluorohex-2-enoate
CID 10920811
Jwcziyixbasbfh-votsokgwsa-
CID 12705931
2-Pentenedioic acid, diethyl ester
CID 5356610
1,5-Diethyl pent-2-enedioate
CID 74898
1-O-tert-butyl 5-O-ethyl (E)-4,4-difluoropent-2-enedioate
CID 134970134
Fumaric acid, butyl 2,2,2-trifluoroethyl ester
CID 23048034
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
ethyl (Z)-2,4,4,5,5,5-hexafluoropent-2-enoate
CID 13081657

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-4,4-difluoropent-2-enedioate?
The IUPAC name of diethyl (E)-4,4-difluoropent-2-enedioate (CID 15651595) is diethyl (E)-4,4-difluoropent-2-enedioate.
What is the SMILES notation for diethyl (E)-4,4-difluoropent-2-enedioate?
The canonical SMILES for diethyl (E)-4,4-difluoropent-2-enedioate is CCOC(=O)/C=C/C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl (E)-4,4-difluoropent-2-enedioate?
The InChIKey is XSGPXPJXYSTCTI-AATRIKPKSA-N. The full InChI is InChI=1S/C9H12F2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h5-6H,3-4H2,1-2H3/b6-5+.
What are the key properties of diethyl (E)-4,4-difluoropent-2-enedioate?
diethyl (E)-4,4-difluoropent-2-enedioate has a molecular weight of 222.19 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-4,4-difluoropent-2-enedioate is sourced from PubChem (CID 15651595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).