2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one

C9H12O3 — CID 580770

IUPAC2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one
SMILESCCc1oc(C)c(O)c(=O)c1C
InChIInChI=1S/C9H12O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h11H,4H2,1-3H3
InChIKeyFINFZXPAHSEFEE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.52
Rot. Bonds1

About 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one

2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one (PubChem CID 580770) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one.

Molecular Properties

Compound Name2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one
PubChem CID580770
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one
SMILESCCc1oc(C)c(O)c(=O)c1C
InChIInChI=1S/C9H12O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h11H,4H2,1-3H3
InChIKeyFINFZXPAHSEFEE-UHFFFAOYSA-N
XLogP1.52
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 14381939
4H-Pyran-4-one, 2-Pr-3-hydroxy-6-Me-
CID 10511302
Spinulosin
CID 66556
2,3-Dihydroxy-5,6-dimethyl-2,5-cyclohexadiene-1,4-dione
CID 136239716
2-Hydroxy-3-methoxy-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 136349965
2,5-Dihydroxy-3,6-dimethylbenzo-1,4-quinone
CID 318241
Fumiquinone B
CID 136773313
2,5-Diethyl-3,6-dihydroxy-[1,4]benzoquinone
CID 44631009
2,5-Dimethyl-3-hydroxy-1,4-benzoquinone
CID 4231438
3-Hydroxy-2,5-dimethylpyran-4-one
CID 14753405
5-Hydroxy-2,3-dimethylpyran-4-one
CID 14753406
2-Ethyl-3-hydroxy-5-methylpyran-4-one
CID 14753407

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one?
The IUPAC name of 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one (CID 580770) is 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one.
What is the SMILES notation for 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one?
The canonical SMILES for 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one is CCc1oc(C)c(O)c(=O)c1C.
What is the InChIKey of 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one?
The InChIKey is FINFZXPAHSEFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h11H,4H2,1-3H3.
What are the key properties of 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one?
2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one has a molecular weight of 168.19 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-hydroxy-3,6-dimethylpyran-4-one is sourced from PubChem (CID 580770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).