4-(2,6-dimethylphenyl)pentan-2-one

C13H18O — CID 21241886

IUPAC4-(2,6-dimethylphenyl)pentan-2-one
SMILESCC(=O)CC(C)c1c(C)cccc1C
InChIInChI=1S/C13H18O/c1-9-6-5-7-10(2)13(9)11(3)8-12(4)14/h5-7,11H,8H2,1-4H3
InChIKeyTYNCEMMOMLLEMD-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.39
Rot. Bonds3

About 4-(2,6-dimethylphenyl)pentan-2-one

4-(2,6-dimethylphenyl)pentan-2-one (PubChem CID 21241886) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)pentan-2-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)pentan-2-one
PubChem CID21241886
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name4-(2,6-dimethylphenyl)pentan-2-one
SMILESCC(=O)CC(C)c1c(C)cccc1C
InChIInChI=1S/C13H18O/c1-9-6-5-7-10(2)13(9)11(3)8-12(4)14/h5-7,11H,8H2,1-4H3
InChIKeyTYNCEMMOMLLEMD-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-1-(2,6-dimethylphenyl)propan-2-one
CID 130894296
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
5-(2,6-dimethylanilino)-4-hydroxypentan-2-one
CID 175538746
[2-acetyloxy-1,2-bis(2,6-dimethylphenyl)ethyl] acetate
CID 11187358
(4R)-4-(4-hydroxyphenyl)pentan-2-one
CID 157310522
1-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 83224357
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid
CID 57218099
(Z)-7-(2,3-dimethylphenyl)-4-methyl-5-methylideneoct-6-en-2-one
CID 143733497

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)pentan-2-one?
The IUPAC name of 4-(2,6-dimethylphenyl)pentan-2-one (CID 21241886) is 4-(2,6-dimethylphenyl)pentan-2-one.
What is the SMILES notation for 4-(2,6-dimethylphenyl)pentan-2-one?
The canonical SMILES for 4-(2,6-dimethylphenyl)pentan-2-one is CC(=O)CC(C)c1c(C)cccc1C.
What is the InChIKey of 4-(2,6-dimethylphenyl)pentan-2-one?
The InChIKey is TYNCEMMOMLLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-6-5-7-10(2)13(9)11(3)8-12(4)14/h5-7,11H,8H2,1-4H3.
What are the key properties of 4-(2,6-dimethylphenyl)pentan-2-one?
4-(2,6-dimethylphenyl)pentan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)pentan-2-one is sourced from PubChem (CID 21241886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).