tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

C18H20O10 — CID 19888268

IUPACtetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(=O)C(C(=O)OCC)=C(C(=O)OCC)C1=O
InChIInChI=1S/C18H20O10/c1-5-25-15(21)9-10(16(22)26-6-2)14(20)12(18(24)28-8-4)11(13(9)19)17(23)27-7-3/h5-8H2,1-4H3
InChIKeyGYBIPSAIBKENIC-UHFFFAOYSA-N
MW396.35 g/mol
LogP-0.02
Rot. Bonds8

About tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate

tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (PubChem CID 19888268) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
PubChem CID19888268
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Nametetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(=O)C(C(=O)OCC)=C(C(=O)OCC)C1=O
InChIInChI=1S/C18H20O10/c1-5-25-15(21)9-10(16(22)26-6-2)14(20)12(18(24)28-8-4)11(13(9)19)17(23)27-7-3/h5-8H2,1-4H3
InChIKeyGYBIPSAIBKENIC-UHFFFAOYSA-N
XLogP-0.02
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (CID 19888268) is tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(=O)C(C(=O)OCC)=C(C(=O)OCC)C1=O.
What is the InChIKey of tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The InChIKey is GYBIPSAIBKENIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O10/c1-5-25-15(21)9-10(16(22)26-6-2)14(20)12(18(24)28-8-4)11(13(9)19)17(23)27-7-3/h5-8H2,1-4H3.
What are the key properties of tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate has a molecular weight of 396.35 g/mol, XLogP of -0.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 19888268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).