ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

C12H14O3 — CID 15093090

IUPACethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cccc(=O)c(CC)c1
InChIInChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h5-8H,3-4H2,1-2H3
InChIKeyGTMWPAQNDNGXDE-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.79
Rot. Bonds3

About ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate

ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 15093090) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID15093090
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate
SMILESCCOC(=O)c1cccc(=O)c(CC)c1
InChIInChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h5-8H,3-4H2,1-2H3
InChIKeyGTMWPAQNDNGXDE-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate (CID 15093090) is ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is CCOC(=O)c1cccc(=O)c(CC)c1.
What is the InChIKey of ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is GTMWPAQNDNGXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-9-8-10(12(14)15-4-2)6-5-7-11(9)13/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate?
ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-5-oxocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 15093090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).