4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

C17H22O3 — CID 144649358

IUPAC4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(C2=C(O)C(C)(C)OC(C)(C)C2=O)c(C)c1
InChIInChI=1S/C17H22O3/c1-10-7-8-12(11(2)9-10)13-14(18)16(3,4)20-17(5,6)15(13)19/h7-9,18H,1-6H3
InChIKeyNGSUUXJXVICUNQ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.73
Rot. Bonds1

About 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one

4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (PubChem CID 144649358) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
PubChem CID144649358
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
SMILESCc1ccc(C2=C(O)C(C)(C)OC(C)(C)C2=O)c(C)c1
InChIInChI=1S/C17H22O3/c1-10-7-8-12(11(2)9-10)13-14(18)16(3,4)20-17(5,6)15(13)19/h7-9,18H,1-6H3
InChIKeyNGSUUXJXVICUNQ-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515677
4-[4-(3,4-dichlorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562725
4-[4-(5-chlorothiophen-2-yl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562620
5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-5-(1-oxidopyridin-1-ium-2-yl)phenyl]pyran-3-one
CID 58515732
4-[2-ethyl-5-(4-iodophenyl)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58515681
4-[4-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 59562603
4-hydroxy-5,5-dimethyl-3-(2-methyl-4-phenylphenyl)furan-2-one
CID 54703088
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061131
3-(2,4-dimethylphenyl)-4,8-dihydroxy-1-azaspiro[4.5]dec-3-en-2-one
CID 59076163
2,2,6-trimethyl-1-benzofuran-3-one
CID 14470623
4-[5-(3-bromophenoxy)-2-ethylphenyl]-5-hydroxy-2,2,6,6-tetramethylpyran-3-one
CID 58061315
2-chloro-5-[4-ethyl-3-(3-hydroxy-2,2,6,6-tetramethyl-5-oxopyran-4-yl)phenyl]benzonitrile
CID 58515890

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The IUPAC name of 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one (CID 144649358) is 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is Cc1ccc(C2=C(O)C(C)(C)OC(C)(C)C2=O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
The InChIKey is NGSUUXJXVICUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-7-8-12(11(2)9-10)13-14(18)16(3,4)20-17(5,6)15(13)19/h7-9,18H,1-6H3.
What are the key properties of 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one?
4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one has a molecular weight of 274.36 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-5-hydroxy-2,2,6,6-tetramethylpyran-3-one is sourced from PubChem (CID 144649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).