ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate

C13H18O3 — CID 138963660

IUPACethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)=CC1=O
InChIInChI=1S/C13H18O3/c1-4-7-13(12(15)16-5-2)8-6-10(3)9-11(13)14/h4,9H,1,5-8H2,2-3H3
InChIKeyJIAIWAOMCAZHKS-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds4

About ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate

ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate (PubChem CID 138963660) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
PubChem CID138963660
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)=CC1=O
InChIInChI=1S/C13H18O3/c1-4-7-13(12(15)16-5-2)8-6-10(3)9-11(13)14/h4,9H,1,5-8H2,2-3H3
InChIKeyJIAIWAOMCAZHKS-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
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 (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 57326931
ethyl (3S)-2-oxo-3-prop-2-enylpiperidine-3-carboxylate
CID 138616102
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 11769750
ethyl 1-[4-(furan-2-yl)butyl]-4-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 177406925
ethyl 2-(dicyanomethylidene)-1-prop-2-enylcyclohexane-1-carboxylate
CID 134348143
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
(6S)-6-[(2S)-but-3-en-2-yl]-3-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 10655813
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
CID 146276960
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
CID 69420216
ethyl (1E)-N-hydroxy-2-oxo-1-prop-2-enylcyclopentane-1-carboximidate
CID 121005906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate (CID 138963660) is ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate is C=CCC1(C(=O)OCC)CCC(C)=CC1=O.
What is the InChIKey of ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The InChIKey is JIAIWAOMCAZHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-7-13(12(15)16-5-2)8-6-10(3)9-11(13)14/h4,9H,1,5-8H2,2-3H3.
What are the key properties of ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138963660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).