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

C13H16O4 — CID 102183621

IUPACethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(C)=C(CC)C1=O
InChIInChI=1S/C13H16O4/c1-5-9-7(3)11(14)8(4)10(12(9)15)13(16)17-6-2/h5-6H2,1-4H3
InChIKeyYCGOPVKMIJTKSL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.74
Rot. Bonds3

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

ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 102183621) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID102183621
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(C)=C(CC)C1=O
InChIInChI=1S/C13H16O4/c1-5-9-7(3)11(14)8(4)10(12(9)15)13(16)17-6-2/h5-6H2,1-4H3
InChIKeyYCGOPVKMIJTKSL-UHFFFAOYSA-N
XLogP1.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 102183621) is ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(C)C(=O)C(C)=C(CC)C1=O.
What is the InChIKey of ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is YCGOPVKMIJTKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-9-7(3)11(14)8(4)10(12(9)15)13(16)17-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 102183621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).