3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid

C8H8O5 — CID 54749177

IUPAC3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid
SMILESO=C(O)CCc1c(O)ccoc1=O
InChIInChI=1S/C8H8O5/c9-6-3-4-13-8(12)5(6)1-2-7(10)11/h3-4,9H,1-2H2,(H,10,11)
InChIKeyFOVWXWGDTDYFDK-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.36
Rot. Bonds3

About 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid

3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid (PubChem CID 54749177) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid
PubChem CID54749177
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid
SMILESO=C(O)CCc1c(O)ccoc1=O
InChIInChI=1S/C8H8O5/c9-6-3-4-13-8(12)5(6)1-2-7(10)11/h3-4,9H,1-2H2,(H,10,11)
InChIKeyFOVWXWGDTDYFDK-UHFFFAOYSA-N
XLogP0.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid (CID 54749177) is 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid is O=C(O)CCc1c(O)ccoc1=O.
What is the InChIKey of 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid?
The InChIKey is FOVWXWGDTDYFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-6-3-4-13-8(12)5(6)1-2-7(10)11/h3-4,9H,1-2H2,(H,10,11).
What are the key properties of 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid?
3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid has a molecular weight of 184.15 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-oxopyran-3-yl)propanoic acid is sourced from PubChem (CID 54749177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).