ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate

C10H16O4 — CID 45093888

IUPACethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)C1=O
InChIInChI=1S/C10H16O4/c1-3-13-8-6-5-7(9(8)11)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyANNRDGIOFXZEAL-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.93
Rot. Bonds4

About ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate

ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate (PubChem CID 45093888) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate
PubChem CID45093888
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(OCC)C1=O
InChIInChI=1S/C10H16O4/c1-3-13-8-6-5-7(9(8)11)10(12)14-4-2/h7-8H,3-6H2,1-2H3
InChIKeyANNRDGIOFXZEAL-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate (CID 45093888) is ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1CCC(OCC)C1=O.
What is the InChIKey of ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate?
The InChIKey is ANNRDGIOFXZEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-13-8-6-5-7(9(8)11)10(12)14-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate?
ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 45093888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).