diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate

C13H16O4 — CID 14909373

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

About diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate

diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate (PubChem CID 14909373) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate
PubChem CID14909373
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namediethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC=CCC(C(=O)OCC)=C1
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-7-5-6-8-11(9-10)13(15)17-4-2/h5-7,9H,3-4,8H2,1-2H3
InChIKeyNOJYWRGHBJZXAY-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

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CID 15461361
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
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Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Dimethylcrocetin
CID 5316132
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
triethyl (E)-prop-1-ene-1,2,3-tricarboxylate
CID 6504629
Aconitic acid, triallyl ester
CID 5354782
Triethyl 1-propene-1,2,3-tricarboxylate
CID 111067
Triethyl aconitate
CID 5462692
Z-3-Hexenyl tiglate
CID 5352469
(E)-Hex-3-enyl (E)-2-methylbut-2-enoate
CID 6034479
Methyl 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylate
CID 13931941

Frequently Asked Questions

What is the IUPAC name of diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate (CID 14909373) is diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate is CCOC(=O)C1=CC=CCC(C(=O)OCC)=C1.
What is the InChIKey of diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is NOJYWRGHBJZXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(14)10-7-5-6-8-11(9-10)13(15)17-4-2/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of diethyl cyclohepta-1,3,5-triene-1,3-dicarboxylate?
diethyl cyclohepta-1,3,5-triene-1,3-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-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 14909373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).