dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate

C11H12O6 — CID 957562

IUPACdimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O
InChIInChI=1S/C11H12O6/c1-5-7(10(13)15-3)9(12)8(6(2)17-5)11(14)16-4/h1-4H3
InChIKeyMRBGYAHOMCAKSH-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.83
Rot. Bonds2

About dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate (PubChem CID 957562) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
PubChem CID957562
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namedimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O
InChIInChI=1S/C11H12O6/c1-5-7(10(13)15-3)9(12)8(6(2)17-5)11(14)16-4/h1-4H3
InChIKeyMRBGYAHOMCAKSH-UHFFFAOYSA-N
XLogP0.83
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 82467
Mls000737884
CID 222209
2,6-Trifluoromethyl-4-oxo-4h-pyran-3,5-dicarboxylic acid diethyl ester
CID 129707036
5-ethoxycarbonyl-3,4-dihydro-6-methyl-2H-pyran-2-one
CID 11106016
Methyl 3,4-dihydro-6-methyl-2H-pyran-5-carboxylate
CID 14089449
Diethyl 4-oxo-2,6-bis(trifluoromethyl)pyran-3,5-dicarboxylate
CID 14373428
dimethyl 4-oxo-2-(trifluoromethyl)-6-(isopropyl)-4-H-pyran-3,5-dicarboxylate
CID 14373431
Ethyl 4,6-dimethyl-2-oxo-3,4-dihydro-2h-pyran-5-carboxylate
CID 223384
diethyl 2,4,6-trimethyl-4H-pyran-3,5-dicarboxylate
CID 19086098
Ethyl 6-methyl-4-oxo-2,3-dihydropyran-5-carboxylate
CID 12291204
Ethyl 2,6-dimethyl-4-oxo-3,4-dihydro-2H-pyran-5-carboxylate
CID 12461032
Ethyl 4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 13351159

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate (CID 957562) is dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate is COC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate?
The InChIKey is MRBGYAHOMCAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-5-7(10(13)15-3)9(12)8(6(2)17-5)11(14)16-4/h1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-oxopyran-3,5-dicarboxylate is sourced from PubChem (CID 957562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).