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

C10H16O3 — CID 135059633

IUPAC2,2-diethyl-6-hydroxy-6-methylpyran-3-one
SMILESCCC1(CC)OC(C)(O)C=CC1=O
InChIInChI=1S/C10H16O3/c1-4-10(5-2)8(11)6-7-9(3,12)13-10/h6-7,12H,4-5H2,1-3H3
InChIKeyZZZQRJRRXMHJHB-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.41
Rot. Bonds2

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

2,2-diethyl-6-hydroxy-6-methylpyran-3-one (PubChem CID 135059633) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 2,2-diethyl-6-hydroxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2,2-diethyl-6-hydroxy-6-methylpyran-3-one
PubChem CID135059633
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name2,2-diethyl-6-hydroxy-6-methylpyran-3-one
SMILESCCC1(CC)OC(C)(O)C=CC1=O
InChIInChI=1S/C10H16O3/c1-4-10(5-2)8(11)6-7-9(3,12)13-10/h6-7,12H,4-5H2,1-3H3
InChIKeyZZZQRJRRXMHJHB-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691
(2S)-2-[(2S)-but-3-en-2-yl]-6-hydroxy-6-methylpyran-3-one
CID 45139862
(2R)-6-hydroxy-6-methyl-2-(2-methylbut-3-en-2-yl)pyran-3-one
CID 45139863
(2R)-6-hydroxy-6-methyl-2-prop-2-enylpyran-3-one
CID 130623308
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Ethyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058249
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
6-tert-butyl-2-hydroxy-6-methyl-2H-pyran-5-one
CID 164677066

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-hydroxy-6-methylpyran-3-one?
The IUPAC name of 2,2-diethyl-6-hydroxy-6-methylpyran-3-one (CID 135059633) is 2,2-diethyl-6-hydroxy-6-methylpyran-3-one.
What is the SMILES notation for 2,2-diethyl-6-hydroxy-6-methylpyran-3-one?
The canonical SMILES for 2,2-diethyl-6-hydroxy-6-methylpyran-3-one is CCC1(CC)OC(C)(O)C=CC1=O.
What is the InChIKey of 2,2-diethyl-6-hydroxy-6-methylpyran-3-one?
The InChIKey is ZZZQRJRRXMHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-10(5-2)8(11)6-7-9(3,12)13-10/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 2,2-diethyl-6-hydroxy-6-methylpyran-3-one?
2,2-diethyl-6-hydroxy-6-methylpyran-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-hydroxy-6-methylpyran-3-one is sourced from PubChem (CID 135059633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).