methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate

C8H10O4 — CID 11435183

IUPACmethyl 2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=CO1
InChIInChI=1S/C8H10O4/c1-8(7(10)11-2)5-6(9)3-4-12-8/h3-4H,5H2,1-2H3
InChIKeyIAQUTCHQOAAEPA-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate

methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 11435183) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID11435183
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCOC(=O)C1(C)CC(=O)C=CO1
InChIInChI=1S/C8H10O4/c1-8(7(10)11-2)5-6(9)3-4-12-8/h3-4H,5H2,1-2H3
InChIKeyIAQUTCHQOAAEPA-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate (CID 11435183) is methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate is COC(=O)C1(C)CC(=O)C=CO1.
What is the InChIKey of methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is IAQUTCHQOAAEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(7(10)11-2)5-6(9)3-4-12-8/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate?
methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 11435183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).