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

C9H12O3 — CID 14753414

IUPAC3-hydroxy-2-methyl-6-propylpyran-4-one
SMILESCCCc1cc(=O)c(O)c(C)o1
InChIInChI=1S/C9H12O3/c1-3-4-7-5-8(10)9(11)6(2)12-7/h5,11H,3-4H2,1-2H3
InChIKeyJHAAITBMVLZBTJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.61
Rot. Bonds2

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

3-hydroxy-2-methyl-6-propylpyran-4-one (PubChem CID 14753414) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-6-propylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-6-propylpyran-4-one
PubChem CID14753414
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-hydroxy-2-methyl-6-propylpyran-4-one
SMILESCCCc1cc(=O)c(O)c(C)o1
InChIInChI=1S/C9H12O3/c1-3-4-7-5-8(10)9(11)6(2)12-7/h5,11H,3-4H2,1-2H3
InChIKeyJHAAITBMVLZBTJ-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-6-propylpyran-4-one?
The IUPAC name of 3-hydroxy-2-methyl-6-propylpyran-4-one (CID 14753414) is 3-hydroxy-2-methyl-6-propylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-methyl-6-propylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-methyl-6-propylpyran-4-one is CCCc1cc(=O)c(O)c(C)o1.
What is the InChIKey of 3-hydroxy-2-methyl-6-propylpyran-4-one?
The InChIKey is JHAAITBMVLZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-7-5-8(10)9(11)6(2)12-7/h5,11H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2-methyl-6-propylpyran-4-one?
3-hydroxy-2-methyl-6-propylpyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-6-propylpyran-4-one is sourced from PubChem (CID 14753414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).