2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one

C12H18O3 — CID 141053041

IUPAC2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O3/c1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,8,14H,4-5,7H2,1-3H3
InChIKeyJCKBLLSOWZDPBF-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.71
Rot. Bonds4

About 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one

2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (PubChem CID 141053041) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
PubChem CID141053041
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
SMILESCCCC(C)(C)Cc1cc(=O)c(O)co1
InChIInChI=1S/C12H18O3/c1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,8,14H,4-5,7H2,1-3H3
InChIKeyJCKBLLSOWZDPBF-UHFFFAOYSA-N
XLogP2.71
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one
CID 13443722
4-Hydroxy-1-methoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 24974422
5-Hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 21303521
5-Hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303522
5-Hydroxy-2-[5-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-4,4-dimethylpentoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 22737319
3-Hydroxy-2-octan-3-ylpyran-4-one
CID 54281538
5-Hydroxy-2-[13-(5-hydroxy-4-oxopyran-2-yl)-2,2,12,12-tetramethyltridecyl]pyran-4-one
CID 141052980
5-Hydroxy-2-[15-(5-hydroxy-4-oxopyran-2-yl)-2,2,14,14-tetramethylpentadecyl]pyran-4-one
CID 141052981
5-Hydroxy-2-[14-(5-hydroxy-4-oxopyran-2-yl)-3,3,12,12-tetramethyltetradecyl]pyran-4-one
CID 141052990
5-Hydroxy-2-(2-methylbutan-2-yl)pyran-4-one
CID 141053034
2-(4-Butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
CID 142135869
2-(3,3-Dimethylbutyl)-5-hydroxypyran-4-one
CID 142212043

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one (CID 141053041) is 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is CCCC(C)(C)Cc1cc(=O)c(O)co1.
What is the InChIKey of 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
The InChIKey is JCKBLLSOWZDPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-5-12(2,3)7-9-6-10(13)11(14)8-15-9/h6,8,14H,4-5,7H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one?
2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one has a molecular weight of 210.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 141053041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).