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

C11H12O6 — CID 71519960

IUPAC4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid
SMILESCC(=O)c1c(O)cc(CCCC(=O)O)oc1=O
InChIInChI=1S/C11H12O6/c1-6(12)10-8(13)5-7(17-11(10)16)3-2-4-9(14)15/h5,13H,2-4H2,1H3,(H,14,15)
InChIKeyZYJVKDQYGKXGIF-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.96
Rot. Bonds5

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

4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid (PubChem CID 71519960) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid
PubChem CID71519960
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid
SMILESCC(=O)c1c(O)cc(CCCC(=O)O)oc1=O
InChIInChI=1S/C11H12O6/c1-6(12)10-8(13)5-7(17-11(10)16)3-2-4-9(14)15/h5,13H,2-4H2,1H3,(H,14,15)
InChIKeyZYJVKDQYGKXGIF-UHFFFAOYSA-N
XLogP0.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid?
The IUPAC name of 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid (CID 71519960) is 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid?
The canonical SMILES for 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid is CC(=O)c1c(O)cc(CCCC(=O)O)oc1=O.
What is the InChIKey of 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid?
The InChIKey is ZYJVKDQYGKXGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6(12)10-8(13)5-7(17-11(10)16)3-2-4-9(14)15/h5,13H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid?
4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid has a molecular weight of 240.21 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-4-hydroxy-6-oxopyran-2-yl)butanoic acid is sourced from PubChem (CID 71519960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).