3,6-diethyl-4-hydroxy-5-methylpyran-2-one

C10H14O3 — CID 54750865

IUPAC3,6-diethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(CC)c(O)c1C
InChIInChI=1S/C10H14O3/c1-4-7-9(11)6(3)8(5-2)13-10(7)12/h11H,4-5H2,1-3H3
InChIKeyRBACRCCJOHPVRS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.78
Rot. Bonds2

About 3,6-diethyl-4-hydroxy-5-methylpyran-2-one

3,6-diethyl-4-hydroxy-5-methylpyran-2-one (PubChem CID 54750865) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3,6-diethyl-4-hydroxy-5-methylpyran-2-one.

Molecular Properties

Compound Name3,6-diethyl-4-hydroxy-5-methylpyran-2-one
PubChem CID54750865
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3,6-diethyl-4-hydroxy-5-methylpyran-2-one
SMILESCCc1oc(=O)c(CC)c(O)c1C
InChIInChI=1S/C10H14O3/c1-4-7-9(11)6(3)8(5-2)13-10(7)12/h11H,4-5H2,1-3H3
InChIKeyRBACRCCJOHPVRS-UHFFFAOYSA-N
XLogP1.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-Dimethyl-5-formylpyran-2-one
CID 95775
Desmethylnectriapyrone
CID 54689128
Fumigermin
CID 54717357
4-Hydroxy-6-methyl-3-(3-methylbut-2-enyl)pyran-2-one
CID 54679299
3-Ethyl-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54695810
Marilactone
CID 54719445
4-Hydroxy-3,5,6-trimethyl-2H-pyran-2-one
CID 54694046
6-(Butan-2-yl)-4-hydroxy-3-methyl-2H-pyran-2-one
CID 54692159
6-Ethyl-4-hydroxy-3,5-dimethyl-2h-pyran-2-one
CID 71363160
6-Ethyl-4-hydroxy-3-propylpyran-2-one
CID 137654188
5-Acetyl-4-hydroxy-2-methyl-6-oxopyran-3-carboxylic acid
CID 54726227
Germicidin C
CID 101438392

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-4-hydroxy-5-methylpyran-2-one?
The IUPAC name of 3,6-diethyl-4-hydroxy-5-methylpyran-2-one (CID 54750865) is 3,6-diethyl-4-hydroxy-5-methylpyran-2-one.
What is the SMILES notation for 3,6-diethyl-4-hydroxy-5-methylpyran-2-one?
The canonical SMILES for 3,6-diethyl-4-hydroxy-5-methylpyran-2-one is CCc1oc(=O)c(CC)c(O)c1C.
What is the InChIKey of 3,6-diethyl-4-hydroxy-5-methylpyran-2-one?
The InChIKey is RBACRCCJOHPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-7-9(11)6(3)8(5-2)13-10(7)12/h11H,4-5H2,1-3H3.
What are the key properties of 3,6-diethyl-4-hydroxy-5-methylpyran-2-one?
3,6-diethyl-4-hydroxy-5-methylpyran-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-4-hydroxy-5-methylpyran-2-one is sourced from PubChem (CID 54750865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).