ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate

C9H12O4 — CID 19910942

IUPACethyl 2-methoxy-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)CCC1=O
InChIInChI=1S/C9H12O4/c1-3-13-9(11)8-6(10)4-5-7(8)12-2/h3-5H2,1-2H3
InChIKeyGQISHOAISVOFJM-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds3

About ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate

ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate (PubChem CID 19910942) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methoxy-5-oxocyclopentene-1-carboxylate
PubChem CID19910942
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 2-methoxy-5-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)CCC1=O
InChIInChI=1S/C9H12O4/c1-3-13-9(11)8-6(10)4-5-7(8)12-2/h3-5H2,1-2H3
InChIKeyGQISHOAISVOFJM-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methoxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate (CID 19910942) is ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate is CCOC(=O)C1=C(OC)CCC1=O.
What is the InChIKey of ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is GQISHOAISVOFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-13-9(11)8-6(10)4-5-7(8)12-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate?
ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 19910942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).