3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid

C10H10O6 — CID 57339198

IUPAC3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid
SMILESCC(=O)c1c(O)cc(CCC(=O)O)oc1=O
InChIInChI=1S/C10H10O6/c1-5(11)9-7(12)4-6(16-10(9)15)2-3-8(13)14/h4,12H,2-3H2,1H3,(H,13,14)
InChIKeyAHSXBCFJMIOPSN-UHFFFAOYSA-N
MW226.18 g/mol
LogP0.57
Rot. Bonds4

About 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid

3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid (PubChem CID 57339198) has the molecular formula C10H10O6 and a molecular weight of 226.18 g/mol. Its IUPAC name is 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid
PubChem CID57339198
Molecular FormulaC10H10O6
Molecular Weight226.18 g/mol
Exact Mass226.05
IUPAC Name3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid
SMILESCC(=O)c1c(O)cc(CCC(=O)O)oc1=O
InChIInChI=1S/C10H10O6/c1-5(11)9-7(12)4-6(16-10(9)15)2-3-8(13)14/h4,12H,2-3H2,1H3,(H,13,14)
InChIKeyAHSXBCFJMIOPSN-UHFFFAOYSA-N
XLogP0.57
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid?
The IUPAC name of 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid (CID 57339198) is 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid?
The canonical SMILES for 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid is CC(=O)c1c(O)cc(CCC(=O)O)oc1=O.
What is the InChIKey of 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid?
The InChIKey is AHSXBCFJMIOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6/c1-5(11)9-7(12)4-6(16-10(9)15)2-3-8(13)14/h4,12H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid?
3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid has a molecular weight of 226.18 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)propanoic acid is sourced from PubChem (CID 57339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).