ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

C12H18O3 — CID 11769750

IUPACethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)C1=O
InChIInChI=1S/C12H18O3/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(12)13/h4,9H,1,5-8H2,2-3H3
InChIKeyTVENQTJSKGGYDA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds4

About ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate

ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 11769750) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
PubChem CID11769750
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)C1=O
InChIInChI=1S/C12H18O3/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(12)13/h4,9H,1,5-8H2,2-3H3
InChIKeyTVENQTJSKGGYDA-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
CID 138963660
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102
ethyl 1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-methyl-2-oxocyclopentane-1-carboxylate
CID 90240688
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
CID 134348143
2-oxo-1,3-bis(prop-2-enyl)cyclopentane-1-carboxylic acid
CID 70565050
cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 10632182
cis-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
ethyl (1'R,3'aR,6'aR)-5,5-dimethyl-2'-oxo-1'-prop-2-enylspiro[1,3-dioxane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
CID 25131457

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate (CID 11769750) is ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(C)C1=O.
What is the InChIKey of ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is TVENQTJSKGGYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(12)13/h4,9H,1,5-8H2,2-3H3.
What are the key properties of ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate?
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 11769750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).