diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate

C13H16O4 — CID 66809592

IUPACdiethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=CCC=C1C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOJGGYXLEHKXJMT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds4

About diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate

diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate (PubChem CID 66809592) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
PubChem CID66809592
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namediethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
SMILESCCOC(=O)C1=CC=CCC=C1C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyOJGGYXLEHKXJMT-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dihexyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809346
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
CID 167443583
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
diethyl 4H-selenopyran-2,6-dicarboxylate
CID 10661071
ethyl 2,3-dihydro-1H-pyrazole-5-carboxylate
CID 141062238
CID 11389679
CID 11389679
ethyl 3-hydroxy-3-methyl-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 10442660
diethyl 2H-pyridine-1,3-dicarboxylate
CID 150449718
ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
CID 123545492

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The IUPAC name of diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate (CID 66809592) is diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate.
What is the SMILES notation for diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The canonical SMILES for diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate is CCOC(=O)C1=CC=CCC=C1C(=O)OCC.
What is the InChIKey of diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
The InChIKey is OJGGYXLEHKXJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(14)10-8-6-5-7-9-11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate?
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate is sourced from PubChem (CID 66809592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).