propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate

C10H12O5 — CID 54724707

IUPACpropyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
SMILESCCCOC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H12O5/c1-3-4-14-9(12)8-7(11)5-6(2)15-10(8)13/h5,11H,3-4H2,1-2H3
InChIKeyBITYFGYFYIJWIA-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.22
Rot. Bonds3

About propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate

propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate (PubChem CID 54724707) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
PubChem CID54724707
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namepropyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
SMILESCCCOC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C10H12O5/c1-3-4-14-9(12)8-7(11)5-6(2)15-10(8)13/h5,11H,3-4H2,1-2H3
InChIKeyBITYFGYFYIJWIA-UHFFFAOYSA-N
XLogP1.22
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The IUPAC name of propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate (CID 54724707) is propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate.
What is the SMILES notation for propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The canonical SMILES for propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate is CCCOC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The InChIKey is BITYFGYFYIJWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-3-4-14-9(12)8-7(11)5-6(2)15-10(8)13/h5,11H,3-4H2,1-2H3.
What are the key properties of propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate has a molecular weight of 212.20 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate is sourced from PubChem (CID 54724707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).