2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one

C15H22O2 — CID 116923314

IUPAC2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
SMILESCc1cc(C)c(C(=O)C(CO)C(C)C)cc1C
InChIInChI=1S/C15H22O2/c1-9(2)14(8-16)15(17)13-7-11(4)10(3)6-12(13)5/h6-7,9,14,16H,8H2,1-5H3
InChIKeyPBIONMUQWWMZSY-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.06
Rot. Bonds4

About 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one

2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one (PubChem CID 116923314) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
PubChem CID116923314
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one
SMILESCc1cc(C)c(C(=O)C(CO)C(C)C)cc1C
InChIInChI=1S/C15H22O2/c1-9(2)14(8-16)15(17)13-7-11(4)10(3)6-12(13)5/h6-7,9,14,16H,8H2,1-5H3
InChIKeyPBIONMUQWWMZSY-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 114975790
2-(hydroxymethyl)-3-methyl-1-(2,3,5,6-tetramethylphenyl)butan-1-one
CID 116923293
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-methyl-3-oxo-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116918219
2-methoxy-3,3-dimethyl-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116709656
1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923287
2-(hydroxymethyl)-3-methyl-1-(3-methylthiophen-2-yl)butan-1-one
CID 116923381
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
2-methoxy-1-(2,4,5-trimethylphenyl)butan-1-one
CID 116707254
2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116923405
2-[methyl(3-methylbutan-2-yl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 43796801
2,4,5-trimethyl-N-(3-methylbutan-2-yl)benzamide
CID 133250246

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one (CID 116923314) is 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one is Cc1cc(C)c(C(=O)C(CO)C(C)C)cc1C.
What is the InChIKey of 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one?
The InChIKey is PBIONMUQWWMZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)14(8-16)15(17)13-7-11(4)10(3)6-12(13)5/h6-7,9,14,16H,8H2,1-5H3.
What are the key properties of 2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one?
2-(hydroxymethyl)-3-methyl-1-(2,4,5-trimethylphenyl)butan-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.06, 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-(2,4,5-trimethylphenyl)butan-1-one is sourced from PubChem (CID 116923314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).