diethyl cyclohexa-1,4-diene-1,2-dicarboxylate

C12H16O4 — CID 13042860

IUPACdiethyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC=CC1
InChIInChI=1S/C12H16O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyQOQXBXXGLQDEJC-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About diethyl cyclohexa-1,4-diene-1,2-dicarboxylate

diethyl cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 13042860) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is diethyl cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID13042860
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namediethyl cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC=CC1
InChIInChI=1S/C12H16O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6H,3-4,7-8H2,1-2H3
InChIKeyQOQXBXXGLQDEJC-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 135039627
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
diethyl 2,7-dimethyl-1,6-dioxaspiro[4.4]nona-2,7-diene-3,8-dicarboxylate
CID 15175272
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
ethyl (5R)-4-amino-5-methyl-2,5-dihydrofuran-3-carboxylate
CID 86336109
ethyl 5-methyl-2,3-dihydrothiophene-4-carboxylate
CID 10419641
ethyl 2-iodocyclohexene-1-carboxylate
CID 11065817

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohexa-1,4-diene-1,2-dicarboxylate (CID 13042860) is diethyl cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohexa-1,4-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)CC=CC1.
What is the InChIKey of diethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is QOQXBXXGLQDEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl cyclohexa-1,4-diene-1,2-dicarboxylate?
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 13042860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).