methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C8H6O4 — CID 543076

IUPACmethyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C8H6O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKeyLSFYMYHEOPWITI-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.21
Rot. Bonds1

About methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate

methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 543076) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID543076
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namemethyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)C=CC1=O
InChIInChI=1S/C8H6O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKeyLSFYMYHEOPWITI-UHFFFAOYSA-N
XLogP-0.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.21
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 methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 543076) is methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CC(=O)C=CC1=O.
What is the InChIKey of methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is LSFYMYHEOPWITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3.
What are the key properties of methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 166.13 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 543076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).