ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

C11H14O5 — CID 141497741

IUPACethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC=C(OC)C1=O
InChIInChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-5-4-6-8(15-2)9(7)12/h6-7H,3-5H2,1-2H3
InChIKeyIGDMQVFUJPASPR-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds4

About ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (PubChem CID 141497741) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
PubChem CID141497741
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1CCC=C(OC)C1=O
InChIInChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-5-4-6-8(15-2)9(7)12/h6-7H,3-5H2,1-2H3
InChIKeyIGDMQVFUJPASPR-UHFFFAOYSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (CID 141497741) is ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is CCOC(=O)C(=O)C1CCC=C(OC)C1=O.
What is the InChIKey of ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The InChIKey is IGDMQVFUJPASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-16-11(14)10(13)7-5-4-6-8(15-2)9(7)12/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is sourced from PubChem (CID 141497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).