ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

C11H16O5 — CID 90837162

IUPACethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CC(=O)CC1OCC
InChIInChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyUJMKJWVIUUTAOD-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.21
Rot. Bonds4

About ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate

ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 90837162) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID90837162
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(O)C=CC(=O)CC1OCC
InChIInChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-6,9,14H,3-4,7H2,1-2H3
InChIKeyUJMKJWVIUUTAOD-UHFFFAOYSA-N
XLogP0.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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diethyl 5-oxo-1,3,3a,4-tetrahydroazulene-2,2-dicarboxylate
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CID 14917926
ethyl (2R)-4-oxo-2,3-dihydropyran-2-carboxylate
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ethyl 6-hydroxy-7,8-dioxospiro[2.5]octane-6-carboxylate
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ethyl (1R)-1-[(3aS,5R,7aS)-3a-hydroxy-7a-methyl-1-oxo-2,3,4,5,6,7-hexahydroinden-5-yl]-4-oxocyclohex-2-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate (CID 90837162) is ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)C1(O)C=CC(=O)CC1OCC.
What is the InChIKey of ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is UJMKJWVIUUTAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-15-9-7-8(12)5-6-11(9,14)10(13)16-4-2/h5-6,9,14H,3-4,7H2,1-2H3.
What are the key properties of ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate?
ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethoxy-1-hydroxy-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 90837162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).