3-butan-2-yl-5-hydroxypyran-4-one

C9H12O3 — CID 144512940

IUPAC3-butan-2-yl-5-hydroxypyran-4-one
SMILESCCC(C)c1cocc(O)c1=O
InChIInChI=1S/C9H12O3/c1-3-6(2)7-4-12-5-8(10)9(7)11/h4-6,10H,3H2,1-2H3
InChIKeySHRGJJFXODZZDB-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.86
Rot. Bonds2

About 3-butan-2-yl-5-hydroxypyran-4-one

3-butan-2-yl-5-hydroxypyran-4-one (PubChem CID 144512940) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-butan-2-yl-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5-hydroxypyran-4-one
PubChem CID144512940
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-butan-2-yl-5-hydroxypyran-4-one
SMILESCCC(C)c1cocc(O)c1=O
InChIInChI=1S/C9H12O3/c1-3-6(2)7-4-12-5-8(10)9(7)11/h4-6,10H,3H2,1-2H3
InChIKeySHRGJJFXODZZDB-UHFFFAOYSA-N
XLogP1.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5-hydroxypyran-4-one?
The IUPAC name of 3-butan-2-yl-5-hydroxypyran-4-one (CID 144512940) is 3-butan-2-yl-5-hydroxypyran-4-one.
What is the SMILES notation for 3-butan-2-yl-5-hydroxypyran-4-one?
The canonical SMILES for 3-butan-2-yl-5-hydroxypyran-4-one is CCC(C)c1cocc(O)c1=O.
What is the InChIKey of 3-butan-2-yl-5-hydroxypyran-4-one?
The InChIKey is SHRGJJFXODZZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-6(2)7-4-12-5-8(10)9(7)11/h4-6,10H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-5-hydroxypyran-4-one?
3-butan-2-yl-5-hydroxypyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5-hydroxypyran-4-one is sourced from PubChem (CID 144512940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).