ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C12H14O5 — CID 13351159

IUPACethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C12H14O5/c1-5-17-12(15)8-6(2)10(14)11(16-4)7(3)9(8)13/h5H2,1-4H3
InChIKeyYUMQLTHRGPSTOG-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.94
Rot. Bonds3

About ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 13351159) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID13351159
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(OC)=C(C)C1=O
InChIInChI=1S/C12H14O5/c1-5-17-12(15)8-6(2)10(14)11(16-4)7(3)9(8)13/h5H2,1-4H3
InChIKeyYUMQLTHRGPSTOG-UHFFFAOYSA-N
XLogP0.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 13351159) is ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(C)C(=O)C(OC)=C(C)C1=O.
What is the InChIKey of ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is YUMQLTHRGPSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-17-12(15)8-6(2)10(14)11(16-4)7(3)9(8)13/h5H2,1-4H3.
What are the key properties of ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 13351159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).