2-butyl-5-hydroxypyran-4-one

C9H12O3 — CID 130030268

IUPAC2-butyl-5-hydroxypyran-4-one
SMILESCCCCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3/c1-2-3-4-7-5-8(10)9(11)6-12-7/h5-6,11H,2-4H2,1H3
InChIKeySNZYVMINKFPUFO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.69
Rot. Bonds3

About 2-butyl-5-hydroxypyran-4-one

2-butyl-5-hydroxypyran-4-one (PubChem CID 130030268) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-butyl-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-butyl-5-hydroxypyran-4-one
PubChem CID130030268
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-butyl-5-hydroxypyran-4-one
SMILESCCCCc1cc(=O)c(O)co1
InChIInChI=1S/C9H12O3/c1-2-3-4-7-5-8(10)9(11)6-12-7/h5-6,11H,2-4H2,1H3
InChIKeySNZYVMINKFPUFO-UHFFFAOYSA-N
XLogP1.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Maltol
CID 21059
4H-Pyran-4-one, 5-hydroxy-2-methyl-
CID 69521
4H-Pyran-4-one, 3-hydroxy-2-isobutyl-
CID 156380
4H-Pyran-4-one, 2-Pr-3-hydroxy-6-Me-
CID 10511302
4H-Pyran-4-one, 2-Bu-3-hydroxy-6-Me-
CID 10531616
4H-Pyran-4-one, 2-butyl-3-hydroxy-
CID 3014330
3-Hydroxy-2-propyl-4H-pyran-4-one
CID 4615530
2-Ethyl-5-hydroxypyran-4-one
CID 12371854
3-Hydroxy-2,5-dimethylpyran-4-one
CID 14753405
2-Ethyl-3-hydroxy-5-methylpyran-4-one
CID 14753407
3-Hydroxy-2-methyl-6-propylpyran-4-one
CID 14753414
3-Hydroxy-2-(3-methylbutyl)pyran-4-one
CID 14753416

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-hydroxypyran-4-one?
The IUPAC name of 2-butyl-5-hydroxypyran-4-one (CID 130030268) is 2-butyl-5-hydroxypyran-4-one.
What is the SMILES notation for 2-butyl-5-hydroxypyran-4-one?
The canonical SMILES for 2-butyl-5-hydroxypyran-4-one is CCCCc1cc(=O)c(O)co1.
What is the InChIKey of 2-butyl-5-hydroxypyran-4-one?
The InChIKey is SNZYVMINKFPUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-7-5-8(10)9(11)6-12-7/h5-6,11H,2-4H2,1H3.
What are the key properties of 2-butyl-5-hydroxypyran-4-one?
2-butyl-5-hydroxypyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-hydroxypyran-4-one is sourced from PubChem (CID 130030268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).