2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one

C16H24O2 — CID 116923293

IUPAC2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)C(CO)C(C)C)c1C
InChIInChI=1S/C16H24O2/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14,17H,8H2,1-6H3
InChIKeyFREBQYSAKRAPBB-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.37
Rot. Bonds4

About 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one

2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one (PubChem CID 116923293) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
PubChem CID116923293
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
SMILESCc1cc(C)c(C)c(C(=O)C(CO)C(C)C)c1C
InChIInChI=1S/C16H24O2/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14,17H,8H2,1-6H3
InChIKeyFREBQYSAKRAPBB-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116923314
2-amino-3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 116920632
2-methyl-3-oxo-3-(2,3,5,6-tetramethylphenyl)propanoic acid
CID 116918196
3-methyl-2-(2,3,5,6-tetramethylbenzoyl)butanenitrile
CID 116923772
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
3-(2-hydroxyethylamino)-4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82322789
3-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 82283322
3-amino-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116915587
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
3-(2-methylpropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-one
CID 94274261
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one (CID 116923293) is 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one is Cc1cc(C)c(C)c(C(=O)C(CO)C(C)C)c1C.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
The InChIKey is FREBQYSAKRAPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-9(2)14(8-17)16(18)15-12(5)10(3)7-11(4)13(15)6/h7,9,14,17H,8H2,1-6H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one?
2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one has a molecular weight of 248.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one is sourced from PubChem (CID 116923293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).