dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate

C10H8O6 — CID 12598823

IUPACdimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C10H8O6/c1-15-9(13)7-5(11)3-4-6(12)8(7)10(14)16-2/h3-4H,1-2H3
InChIKeyQQGSGRNMIOCSQW-UHFFFAOYSA-N
MW224.17 g/mol
LogP-0.66
Rot. Bonds2

About dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate

dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 12598823) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID12598823
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Namedimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(=O)C=CC1=O
InChIInChI=1S/C10H8O6/c1-15-9(13)7-5(11)3-4-6(12)8(7)10(14)16-2/h3-4H,1-2H3
InChIKeyQQGSGRNMIOCSQW-UHFFFAOYSA-N
XLogP-0.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate (CID 12598823) is dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(=O)C=CC1=O.
What is the InChIKey of dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is QQGSGRNMIOCSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c1-15-9(13)7-5(11)3-4-6(12)8(7)10(14)16-2/h3-4H,1-2H3.
What are the key properties of dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate?
dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 224.17 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,6-dioxocyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 12598823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).