ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate

C11H16O3 — CID 123254198

IUPACethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CC(=O)CC1C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-6-8(12)5-9(10)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyVSGIQGRMPPMQRN-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.72
Rot. Bonds3

About ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate

ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate (PubChem CID 123254198) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate
PubChem CID123254198
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate
SMILESC=C(C)C1CC(=O)CC1C(=O)OCC
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-6-8(12)5-9(10)7(2)3/h9-10H,2,4-6H2,1,3H3
InChIKeyVSGIQGRMPPMQRN-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639
ethyl 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14311118
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, ethyl ester
CID 169863
(Z)-Methyl jasmonate
CID 6430765
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193
Ethyl 2-(2-but-2-enyl-4-oxocyclopentyl)acetate
CID 53804604
(1R,2R,2'E)-2-(5'-ethoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid methyl ester
CID 171118572
(1R,2R,2'E)-2-(5'-methoxy-5'-oxo-2-penten-1-yl)-3-oxo-cyclopentane acetic acid ethyl ester
CID 171118573
diethyl (1R,2R)-4-methylidenecyclopentane-1,2-dicarboxylate
CID 929224
Cyclopentanecarboxylic acid, 2-ethyl-4-oxo-, ethyl ester
CID 58010012
(Z)-Methyl epi-jasmonate
CID 6430764
Diethyl 4-methylenecyclopentane-1,2-dicarboxylate
CID 556160

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate (CID 123254198) is ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate is C=C(C)C1CC(=O)CC1C(=O)OCC.
What is the InChIKey of ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
The InChIKey is VSGIQGRMPPMQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)10-6-8(12)5-9(10)7(2)3/h9-10H,2,4-6H2,1,3H3.
What are the key properties of ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate?
ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-prop-1-en-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 123254198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).