ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate

C10H10O3 — CID 12681178

IUPACethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)c1cccccc1=O
InChIInChI=1S/C10H10O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h3-7H,2H2,1H3
InChIKeyQKZWVPUCPWPZIY-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.22
Rot. Bonds2

About ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate

ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 12681178) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate
PubChem CID12681178
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Nameethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate
SMILESCCOC(=O)c1cccccc1=O
InChIInChI=1S/C10H10O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h3-7H,2H2,1H3
InChIKeyQKZWVPUCPWPZIY-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate (CID 12681178) is ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate is CCOC(=O)c1cccccc1=O.
What is the InChIKey of ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is QKZWVPUCPWPZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-2-13-10(12)8-6-4-3-5-7-9(8)11/h3-7H,2H2,1H3.
What are the key properties of ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate?
ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxocyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 12681178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).