3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one

C10H14O3 — CID 141053032

IUPAC3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
SMILESCCC(C)(C)c1cocc(O)c1=O
InChIInChI=1S/C10H14O3/c1-4-10(2,3)7-5-13-6-8(11)9(7)12/h5-6,11H,4H2,1-3H3
InChIKeyBQTCZWHUAXIAIN-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.03
Rot. Bonds2

About 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one

3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one (PubChem CID 141053032) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
PubChem CID141053032
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
SMILESCCC(C)(C)c1cocc(O)c1=O
InChIInChI=1S/C10H14O3/c1-4-10(2,3)7-5-13-6-8(11)9(7)12/h5-6,11H,4H2,1-3H3
InChIKeyBQTCZWHUAXIAIN-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one
CID 22737245
3-Hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
CID 22737247
3-Tert-butyl-5-hydroxypyran-4-one
CID 57974787
3-Hydroxy-5-propan-2-ylpyran-4-one
CID 59798369
3-Hydroxy-5-pent-4-yn-2-ylpyran-4-one
CID 118187698
3-hydroxy-5-[(2S)-pent-4-yn-2-yl]pyran-4-one
CID 118187721
3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one
CID 118187745
3-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053071
Ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
CID 142927883
3-(2,2-Dimethylbutyl)-5-hydroxypyran-4-one
CID 143079893
3-Butan-2-yl-5-hydroxypyran-4-one
CID 144512940
[5-(3-Methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium
CID 147940226

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The IUPAC name of 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one (CID 141053032) is 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The canonical SMILES for 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one is CCC(C)(C)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The InChIKey is BQTCZWHUAXIAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-10(2,3)7-5-13-6-8(11)9(7)12/h5-6,11H,4H2,1-3H3.
What are the key properties of 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one is sourced from PubChem (CID 141053032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).