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

C9H10O4 — CID 11126890

IUPACmethyl 3,5-dimethyl-4-oxopyran-2-carboxylate
SMILESCOC(=O)c1occ(C)c(=O)c1C
InChIInChI=1S/C9H10O4/c1-5-4-13-8(9(11)12-3)6(2)7(5)10/h4H,1-3H3
InChIKeyXNGUYPSTWOITLU-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.04
Rot. Bonds1

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

methyl 3,5-dimethyl-4-oxopyran-2-carboxylate (PubChem CID 11126890) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-oxopyran-2-carboxylate
PubChem CID11126890
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 3,5-dimethyl-4-oxopyran-2-carboxylate
SMILESCOC(=O)c1occ(C)c(=O)c1C
InChIInChI=1S/C9H10O4/c1-5-4-13-8(9(11)12-3)6(2)7(5)10/h4H,1-3H3
InChIKeyXNGUYPSTWOITLU-UHFFFAOYSA-N
XLogP1.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-oxopyran-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-oxopyran-2-carboxylate (CID 11126890) is methyl 3,5-dimethyl-4-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-oxopyran-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-oxopyran-2-carboxylate is COC(=O)c1occ(C)c(=O)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-oxopyran-2-carboxylate?
The InChIKey is XNGUYPSTWOITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-4-13-8(9(11)12-3)6(2)7(5)10/h4H,1-3H3.
What are the key properties of methyl 3,5-dimethyl-4-oxopyran-2-carboxylate?
methyl 3,5-dimethyl-4-oxopyran-2-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-oxopyran-2-carboxylate is sourced from PubChem (CID 11126890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).