ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate

C11H16O3 — CID 10330302

IUPACethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)CCC1=O
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(7(2)3)5-6-9(10)12/h7H,4-6H2,1-3H3
InChIKeyMEYZITIJAAMZDK-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate

ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate (PubChem CID 10330302) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
PubChem CID10330302
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)CCC1=O
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(7(2)3)5-6-9(10)12/h7H,4-6H2,1-3H3
InChIKeyMEYZITIJAAMZDK-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
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-oxo-2-propan-2-ylcyclopentene-1-carboxylate?
The IUPAC name of ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate (CID 10330302) is ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate is CCOC(=O)C1=C(C(C)C)CCC1=O.
What is the InChIKey of ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate?
The InChIKey is MEYZITIJAAMZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)10-8(7(2)3)5-6-9(10)12/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate?
ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-propan-2-ylcyclopentene-1-carboxylate is sourced from PubChem (CID 10330302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).