methyl 2-oxopyran-4-carboxylate

C7H6O4 — CID 11858688

IUPACmethyl 2-oxopyran-4-carboxylate
SMILESCOC(=O)c1ccoc(=O)c1
InChIInChI=1S/C7H6O4/c1-10-7(9)5-2-3-11-6(8)4-5/h2-4H,1H3
InChIKeyZVBIVNVVZJFVIQ-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.43
Rot. Bonds1

About methyl 2-oxopyran-4-carboxylate

methyl 2-oxopyran-4-carboxylate (PubChem CID 11858688) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 2-oxopyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxopyran-4-carboxylate
PubChem CID11858688
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Namemethyl 2-oxopyran-4-carboxylate
SMILESCOC(=O)c1ccoc(=O)c1
InChIInChI=1S/C7H6O4/c1-10-7(9)5-2-3-11-6(8)4-5/h2-4H,1H3
InChIKeyZVBIVNVVZJFVIQ-UHFFFAOYSA-N
XLogP0.43
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxopyran-4-carboxylate?
The IUPAC name of methyl 2-oxopyran-4-carboxylate (CID 11858688) is methyl 2-oxopyran-4-carboxylate.
What is the SMILES notation for methyl 2-oxopyran-4-carboxylate?
The canonical SMILES for methyl 2-oxopyran-4-carboxylate is COC(=O)c1ccoc(=O)c1.
What is the InChIKey of methyl 2-oxopyran-4-carboxylate?
The InChIKey is ZVBIVNVVZJFVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-10-7(9)5-2-3-11-6(8)4-5/h2-4H,1H3.
What are the key properties of methyl 2-oxopyran-4-carboxylate?
methyl 2-oxopyran-4-carboxylate has a molecular weight of 154.12 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxopyran-4-carboxylate is sourced from PubChem (CID 11858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).