methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

C10H10O6 — CID 13016052

IUPACmethyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C10H10O6/c1-14-6-4-5(11)9(15-2)7(8(6)12)10(13)16-3/h4H,1-3H3
InChIKeyPFVZUJNJVOZOQM-UHFFFAOYSA-N
MW226.18 g/mol
LogP-0.26
Rot. Bonds3

About methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate

methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 13016052) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID13016052
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Namemethyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C10H10O6/c1-14-6-4-5(11)9(15-2)7(8(6)12)10(13)16-3/h4H,1-3H3
InChIKeyPFVZUJNJVOZOQM-UHFFFAOYSA-N
XLogP-0.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 5-0.26
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 methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 13016052) is methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is PFVZUJNJVOZOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-14-6-4-5(11)9(15-2)7(8(6)12)10(13)16-3/h4H,1-3H3.
What are the key properties of methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 226.18 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 13016052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).