ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate

C12H16O5 — CID 121001322

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CCC1=O
InChIInChI=1S/C12H16O5/c1-3-16-11(14)7-9-8(5-6-10(9)13)12(15)17-4-2/h3-7H2,1-2H3
InChIKeyZYONWBGXGDOYSH-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.16
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate (PubChem CID 121001322) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
PubChem CID121001322
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate
SMILESCCOC(=O)CC1=C(C(=O)OCC)CCC1=O
InChIInChI=1S/C12H16O5/c1-3-16-11(14)7-9-8(5-6-10(9)13)12(15)17-4-2/h3-7H2,1-2H3
InChIKeyZYONWBGXGDOYSH-UHFFFAOYSA-N
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
3-butyl-4-hexyl-2-methyl-2H-furan-5-one
CID 139240510
Methyl 2-methyl-3-oxocyclopent-1-ene-1-carboxylate
CID 227457
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
Methyl 4-(2-methoxy-2-oxoethyl)-2-methyl-3-oxocyclopentene-1-carboxylate
CID 14199209
(5S)-5-Methyl-3-(3-oxooctyl)furan-2(5H)-one
CID 71353666
Ditert-butyl 3-methyl-4-oxocyclopent-2-ene-1,2-dicarboxylate
CID 101904143
Ethyl 3-(2-methoxy-5-oxocyclopenten-1-yl)propanoate
CID 121223766
Methyl 2-(acetoxymethyl)-4-oxocyclopent-1-ene-1-carboxylate
CID 129759670
Dicarbethoxycyclopentenone
CID 129812242
Ethyl 3-(5-oxo-2-prop-2-enoxycyclopenten-1-yl)propanoate
CID 135041859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate (CID 121001322) is ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate is CCOC(=O)CC1=C(C(=O)OCC)CCC1=O.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate?
The InChIKey is ZYONWBGXGDOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-16-11(14)7-9-8(5-6-10(9)13)12(15)17-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-3-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 121001322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).