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

C11H12O5 — CID 102183623

IUPACmethyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C11H12O5/c1-5-7(11(14)16-4)9(13)10(15-3)6(2)8(5)12/h1-4H3
InChIKeyRDSDAUGTLPOREX-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.55
Rot. Bonds2

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

methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (PubChem CID 102183623) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
PubChem CID102183623
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namemethyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C11H12O5/c1-5-7(11(14)16-4)9(13)10(15-3)6(2)8(5)12/h1-4H3
InChIKeyRDSDAUGTLPOREX-UHFFFAOYSA-N
XLogP0.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate with MolForge

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Related Compounds

Ethyl 2-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate
CID 12293452
Methyl 2,5,5-trimethyl-4-oxofuran-3-carboxylate
CID 101775659
Ethyl 4,5-dihydro-2,5-dimethyl-4-oxo-3-furancarboxylate
CID 12412763
Rplxugljgbgiki-uhfffaoysa-
CID 15527954
Methyl 2,5-dimethyl-4-oxofuran-3-carboxylate
CID 154353531
Methyl 2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13016052
Ethyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13351158
Ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13351159
Methyl 2-butoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 15369532
Methyl 4,5-dihydro-2-methyl-4-oxo-3-furancarboxylate
CID 91619935
dimethyl (2Z)-2-ethylidene-3-oxobutanedioate
CID 134839914
Diethyl 2-[3,5-dioxo-4-(oxomethylidene)oxolan-2-ylidene]propanedioate
CID 134874660

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate (CID 102183623) is methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(C)C(=O)C(C)=C(OC)C1=O.
What is the InChIKey of methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
The InChIKey is RDSDAUGTLPOREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-5-7(11(14)16-4)9(13)10(15-3)6(2)8(5)12/h1-4H3.
What are the key properties of methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate?
methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2,4-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 102183623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).