methyl 4-methyl-6-oxopyran-2-carboxylate

C8H8O4 — CID 2739565

IUPACmethyl 4-methyl-6-oxopyran-2-carboxylate
SMILESCOC(=O)c1cc(C)cc(=O)o1
InChIInChI=1S/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3
InChIKeySPRJFRZJUCOGBC-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.73
Rot. Bonds1

About methyl 4-methyl-6-oxopyran-2-carboxylate

methyl 4-methyl-6-oxopyran-2-carboxylate (PubChem CID 2739565) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is methyl 4-methyl-6-oxopyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-6-oxopyran-2-carboxylate
PubChem CID2739565
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Namemethyl 4-methyl-6-oxopyran-2-carboxylate
SMILESCOC(=O)c1cc(C)cc(=O)o1
InChIInChI=1S/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3
InChIKeySPRJFRZJUCOGBC-UHFFFAOYSA-N
XLogP0.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-6-oxopyran-2-carboxylate?
The IUPAC name of methyl 4-methyl-6-oxopyran-2-carboxylate (CID 2739565) is methyl 4-methyl-6-oxopyran-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-6-oxopyran-2-carboxylate?
The canonical SMILES for methyl 4-methyl-6-oxopyran-2-carboxylate is COC(=O)c1cc(C)cc(=O)o1.
What is the InChIKey of methyl 4-methyl-6-oxopyran-2-carboxylate?
The InChIKey is SPRJFRZJUCOGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5-3-6(8(10)11-2)12-7(9)4-5/h3-4H,1-2H3.
What are the key properties of methyl 4-methyl-6-oxopyran-2-carboxylate?
methyl 4-methyl-6-oxopyran-2-carboxylate has a molecular weight of 168.15 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-6-oxopyran-2-carboxylate is sourced from PubChem (CID 2739565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).