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

C12H20O3 — CID 142927883

IUPACethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
SMILESCC.CCC(C)(C)c1cocc(O)c1=O
InChIInChI=1S/C10H14O3.C2H6/c1-4-10(2,3)7-5-13-6-8(11)9(7)12;1-2/h5-6,11H,4H2,1-3H3;1-2H3
InChIKeySPBVQCJSOYURSK-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.06
Rot. Bonds2

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

ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one (PubChem CID 142927883) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one.

Molecular Properties

Compound Nameethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
PubChem CID142927883
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
SMILESCC.CCC(C)(C)c1cocc(O)c1=O
InChIInChI=1S/C10H14O3.C2H6/c1-4-10(2,3)7-5-13-6-8(11)9(7)12;1-2/h5-6,11H,4H2,1-3H3;1-2H3
InChIKeySPBVQCJSOYURSK-UHFFFAOYSA-N
XLogP3.06
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.06
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-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-Hydroxy-5-(2-methylbutan-2-yl)pyran-4-one
CID 141053032
3-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053071
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
3-(2,2-Dimethylpropyl)-5-hydroxypyran-4-one
CID 148455466

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The IUPAC name of ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one (CID 142927883) is ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one.
What is the SMILES notation for ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The canonical SMILES for ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one is CC.CCC(C)(C)c1cocc(O)c1=O.
What is the InChIKey of ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
The InChIKey is SPBVQCJSOYURSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3.C2H6/c1-4-10(2,3)7-5-13-6-8(11)9(7)12;1-2/h5-6,11H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one?
ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one has a molecular weight of 212.29 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-5-(2-methylbutan-2-yl)pyran-4-one is sourced from PubChem (CID 142927883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).