ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

C12H16O5 — CID 141497735

IUPACethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1C(=O)C(OC)=CCC1C
InChIInChI=1S/C12H16O5/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h6-7,9H,4-5H2,1-3H3
InChIKeyLDUGACNETCGVBC-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.87
Rot. Bonds4

About ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate

ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (PubChem CID 141497735) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
PubChem CID141497735
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)C1C(=O)C(OC)=CCC1C
InChIInChI=1S/C12H16O5/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h6-7,9H,4-5H2,1-3H3
InChIKeyLDUGACNETCGVBC-UHFFFAOYSA-N
XLogP0.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.87
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-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate (CID 141497735) is ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is CCOC(=O)C(=O)C1C(=O)C(OC)=CCC1C.
What is the InChIKey of ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
The InChIKey is LDUGACNETCGVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-17-12(15)11(14)9-7(2)5-6-8(16-3)10(9)13/h6-7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate?
ethyl 2-(3-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate has a molecular weight of 240.25 g/mol, XLogP of 0.87, 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-6-methyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetate is sourced from PubChem (CID 141497735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).