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

C10H10O6 — CID 121422036

IUPACdimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate
SMILESCOC(=O)c1occ(C(=O)OC)c(=O)c1C
InChIInChI=1S/C10H10O6/c1-5-7(11)6(9(12)14-2)4-16-8(5)10(13)15-3/h4H,1-3H3
InChIKeyUPEOCKDLZCGHEX-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.52
Rot. Bonds2

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

dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate (PubChem CID 121422036) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate
PubChem CID121422036
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Namedimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate
SMILESCOC(=O)c1occ(C(=O)OC)c(=O)c1C
InChIInChI=1S/C10H10O6/c1-5-7(11)6(9(12)14-2)4-16-8(5)10(13)15-3/h4H,1-3H3
InChIKeyUPEOCKDLZCGHEX-UHFFFAOYSA-N
XLogP0.52
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate (CID 121422036) is dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate is COC(=O)c1occ(C(=O)OC)c(=O)c1C.
What is the InChIKey of dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate?
The InChIKey is UPEOCKDLZCGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-5-7(11)6(9(12)14-2)4-16-8(5)10(13)15-3/h4H,1-3H3.
What are the key properties of dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate?
dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate has a molecular weight of 226.18 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-oxopyran-2,5-dicarboxylate is sourced from PubChem (CID 121422036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).