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

C14H12O10 — CID 19387747

IUPACtetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)C(C(=O)OC)=C(C(=O)OC)C1=O
InChIInChI=1S/C14H12O10/c1-21-11(17)5-6(12(18)22-2)10(16)8(14(20)24-4)7(9(5)15)13(19)23-3/h1-4H3
InChIKeyLZMYYVFMLBATPX-UHFFFAOYSA-N
MW340.24 g/mol
LogP-1.58
Rot. Bonds4

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

tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (PubChem CID 19387747) has the molecular formula C14H12O10 and a molecular weight of 340.24 g/mol. Its IUPAC name is tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
PubChem CID19387747
Molecular FormulaC14H12O10
Molecular Weight340.24 g/mol
Exact Mass340.04
IUPAC Nametetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)C(C(=O)OC)=C(C(=O)OC)C1=O
InChIInChI=1S/C14H12O10/c1-21-11(17)5-6(12(18)22-2)10(16)8(14(20)24-4)7(9(5)15)13(19)23-3/h1-4H3
InChIKeyLZMYYVFMLBATPX-UHFFFAOYSA-N
XLogP-1.58
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 5-1.58
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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Related Compounds

CID 957562
CID 957562
CID 222209
CID 222209
CID 12291204
CID 12291204
CID 85911681
CID 85911681
CID 85911684
CID 85911684
CID 85911689
CID 85911689
CID 129706999
CID 129706999
CID 13498353
CID 13498353
CID 13181152
CID 13181152
CID 19888232
CID 19888232
CID 19888268
CID 19888268
CID 19888275
CID 19888275

Frequently Asked Questions

What is the IUPAC name of tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate (CID 19387747) is tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(=O)C(C(=O)OC)=C(C(=O)OC)C1=O.
What is the InChIKey of tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
The InChIKey is LZMYYVFMLBATPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O10/c1-21-11(17)5-6(12(18)22-2)10(16)8(14(20)24-4)7(9(5)15)13(19)23-3/h1-4H3.
What are the key properties of tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate?
tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate has a molecular weight of 340.24 g/mol, XLogP of -1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 3,6-dioxocyclohexa-1,4-diene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 19387747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).