methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate

C10H12O5 — CID 139590687

IUPACmethyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate
SMILESCOC(=O)CCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H12O5/c1-6-8(11)5-7(15-10(6)13)3-4-9(12)14-2/h5,11H,3-4H2,1-2H3
InChIKeyDMWFWDHLGYACRE-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.76
Rot. Bonds3

About methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate

methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate (PubChem CID 139590687) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate
PubChem CID139590687
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namemethyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate
SMILESCOC(=O)CCc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C10H12O5/c1-6-8(11)5-7(15-10(6)13)3-4-9(12)14-2/h5,11H,3-4H2,1-2H3
InChIKeyDMWFWDHLGYACRE-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate?
The IUPAC name of methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate (CID 139590687) is methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate is COC(=O)CCc1cc(O)c(C)c(=O)o1.
What is the InChIKey of methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate?
The InChIKey is DMWFWDHLGYACRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6-8(11)5-7(15-10(6)13)3-4-9(12)14-2/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate?
methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate has a molecular weight of 212.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-5-methyl-6-oxopyran-2-yl)propanoate is sourced from PubChem (CID 139590687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).