methyl 6-oxo-2,3-dihydropyran-4-carboxylate

C7H8O4 — CID 156581849

IUPACmethyl 6-oxo-2,3-dihydropyran-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OCC1
InChIInChI=1S/C7H8O4/c1-10-7(9)5-2-3-11-6(8)4-5/h4H,2-3H2,1H3
InChIKeyVSRXHGKQEMTQEA-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds1

About methyl 6-oxo-2,3-dihydropyran-4-carboxylate

methyl 6-oxo-2,3-dihydropyran-4-carboxylate (PubChem CID 156581849) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 6-oxo-2,3-dihydropyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2,3-dihydropyran-4-carboxylate
PubChem CID156581849
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl 6-oxo-2,3-dihydropyran-4-carboxylate
SMILESCOC(=O)C1=CC(=O)OCC1
InChIInChI=1S/C7H8O4/c1-10-7(9)5-2-3-11-6(8)4-5/h4H,2-3H2,1H3
InChIKeyVSRXHGKQEMTQEA-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2,3-dihydropyran-4-carboxylate?
The IUPAC name of methyl 6-oxo-2,3-dihydropyran-4-carboxylate (CID 156581849) is methyl 6-oxo-2,3-dihydropyran-4-carboxylate.
What is the SMILES notation for methyl 6-oxo-2,3-dihydropyran-4-carboxylate?
The canonical SMILES for methyl 6-oxo-2,3-dihydropyran-4-carboxylate is COC(=O)C1=CC(=O)OCC1.
What is the InChIKey of methyl 6-oxo-2,3-dihydropyran-4-carboxylate?
The InChIKey is VSRXHGKQEMTQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-10-7(9)5-2-3-11-6(8)4-5/h4H,2-3H2,1H3.
What are the key properties of methyl 6-oxo-2,3-dihydropyran-4-carboxylate?
methyl 6-oxo-2,3-dihydropyran-4-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2,3-dihydropyran-4-carboxylate is sourced from PubChem (CID 156581849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).