3-butanoyl-4-hydroxy-6-propylpyran-2-one

C12H16O4 — CID 54715325

IUPAC3-butanoyl-4-hydroxy-6-propylpyran-2-one
SMILESCCCC(=O)c1c(O)cc(CCC)oc1=O
InChIInChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,14H,3-6H2,1-2H3
InChIKeyBUBOFHGDORBTTP-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.28
Rot. Bonds5

About 3-butanoyl-4-hydroxy-6-propylpyran-2-one

3-butanoyl-4-hydroxy-6-propylpyran-2-one (PubChem CID 54715325) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-butanoyl-4-hydroxy-6-propylpyran-2-one.

Molecular Properties

Compound Name3-butanoyl-4-hydroxy-6-propylpyran-2-one
PubChem CID54715325
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-butanoyl-4-hydroxy-6-propylpyran-2-one
SMILESCCCC(=O)c1c(O)cc(CCC)oc1=O
InChIInChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,14H,3-6H2,1-2H3
InChIKeyBUBOFHGDORBTTP-UHFFFAOYSA-N
XLogP2.28
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-hydroxy-6-propylpyran-2-one?
The IUPAC name of 3-butanoyl-4-hydroxy-6-propylpyran-2-one (CID 54715325) is 3-butanoyl-4-hydroxy-6-propylpyran-2-one.
What is the SMILES notation for 3-butanoyl-4-hydroxy-6-propylpyran-2-one?
The canonical SMILES for 3-butanoyl-4-hydroxy-6-propylpyran-2-one is CCCC(=O)c1c(O)cc(CCC)oc1=O.
What is the InChIKey of 3-butanoyl-4-hydroxy-6-propylpyran-2-one?
The InChIKey is BUBOFHGDORBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,14H,3-6H2,1-2H3.
What are the key properties of 3-butanoyl-4-hydroxy-6-propylpyran-2-one?
3-butanoyl-4-hydroxy-6-propylpyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-hydroxy-6-propylpyran-2-one is sourced from PubChem (CID 54715325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).