ethyl 5-oxocyclopentene-1-carboxylate

C8H10O3 — CID 11263613

IUPACethyl 5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1=O
InChIInChI=1S/C8H10O3/c1-2-11-8(10)6-4-3-5-7(6)9/h4H,2-3,5H2,1H3
InChIKeyYBEUXWGGKSZODV-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.84
Rot. Bonds2

About ethyl 5-oxocyclopentene-1-carboxylate

ethyl 5-oxocyclopentene-1-carboxylate (PubChem CID 11263613) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is ethyl 5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxocyclopentene-1-carboxylate
PubChem CID11263613
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Nameethyl 5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=CCCC1=O
InChIInChI=1S/C8H10O3/c1-2-11-8(10)6-4-3-5-7(6)9/h4H,2-3,5H2,1H3
InChIKeyYBEUXWGGKSZODV-UHFFFAOYSA-N
XLogP0.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 5-oxocyclopentene-1-carboxylate (CID 11263613) is ethyl 5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=CCCC1=O.
What is the InChIKey of ethyl 5-oxocyclopentene-1-carboxylate?
The InChIKey is YBEUXWGGKSZODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-2-11-8(10)6-4-3-5-7(6)9/h4H,2-3,5H2,1H3.
What are the key properties of ethyl 5-oxocyclopentene-1-carboxylate?
ethyl 5-oxocyclopentene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 11263613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).