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

C12H14O4 — CID 13498353

IUPACethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H14O4/c1-5-16-12(15)9-8(4)10(13)6(2)7(3)11(9)14/h5H2,1-4H3
InChIKeyRDQVAKXTXQSRBM-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.35
Rot. Bonds2

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

ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 13498353) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID13498353
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H14O4/c1-5-16-12(15)9-8(4)10(13)6(2)7(3)11(9)14/h5H2,1-4H3
InChIKeyRDQVAKXTXQSRBM-UHFFFAOYSA-N
XLogP1.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.35
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 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 13498353) is ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is RDQVAKXTXQSRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-5-16-12(15)9-8(4)10(13)6(2)7(3)11(9)14/h5H2,1-4H3.
What are the key properties of ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 13498353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).