diethyl oxepine-4,5-dicarboxylate

C12H14O5 — CID 134998090

IUPACdiethyl oxepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C=COC=C1
InChIInChI=1S/C12H14O5/c1-3-16-11(13)9-5-7-15-8-6-10(9)12(14)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyZAVBHMDZXONURU-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.47
Rot. Bonds4

About diethyl oxepine-4,5-dicarboxylate

diethyl oxepine-4,5-dicarboxylate (PubChem CID 134998090) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is diethyl oxepine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl oxepine-4,5-dicarboxylate
PubChem CID134998090
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namediethyl oxepine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C=COC=C1
InChIInChI=1S/C12H14O5/c1-3-16-11(13)9-5-7-15-8-6-10(9)12(14)17-4-2/h5-8H,3-4H2,1-2H3
InChIKeyZAVBHMDZXONURU-UHFFFAOYSA-N
XLogP1.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl oxepine-4,5-dicarboxylate 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

3-methyl-2H-furo(2,3-c)pyran-2-one
CID 11469158
Methyl 6-methyl-2-oxo-2H-pyran-5-carboxylate
CID 539675
Dimethylpyron
CID 13348275
Ethyl 2-methyl-6-oxopyran-3-carboxylate
CID 44245108
Ethyl coumalate
CID 348254
2H-Pyran-4-carboxylic acid, 2-oxo-, methyl ester
CID 11858688
Methyl 2-ethenyl-3-methylbut-2-enoate
CID 13759246
Ethyl 2,5,7-trimethyloxepine-4-carboxylate
CID 13841275
Ethyl (e)-3-methylpenta-2,4-dienoate
CID 12355162
Isoprenyl angelate
CID 129715967
diethyl (Z)-2-ethenyl-3-fluorobut-2-enedioate
CID 10965919
diethyl (E)-2-ethenyl-3-fluorobut-2-enedioate
CID 11275956

Frequently Asked Questions

What is the IUPAC name of diethyl oxepine-4,5-dicarboxylate?
The IUPAC name of diethyl oxepine-4,5-dicarboxylate (CID 134998090) is diethyl oxepine-4,5-dicarboxylate.
What is the SMILES notation for diethyl oxepine-4,5-dicarboxylate?
The canonical SMILES for diethyl oxepine-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C=COC=C1.
What is the InChIKey of diethyl oxepine-4,5-dicarboxylate?
The InChIKey is ZAVBHMDZXONURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-16-11(13)9-5-7-15-8-6-10(9)12(14)17-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl oxepine-4,5-dicarboxylate?
diethyl oxepine-4,5-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl oxepine-4,5-dicarboxylate is sourced from PubChem (CID 134998090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).