3-benzoyl-2,4,6-trimethylbenzoic acid

C17H16O3 — CID 90027498

IUPAC3-benzoyl-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C17H16O3/c1-10-9-11(2)15(17(19)20)12(3)14(10)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,19,20)
InChIKeyHPQJDUGVPLQKIC-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.54
Rot. Bonds3

About 3-benzoyl-2,4,6-trimethylbenzoic acid

3-benzoyl-2,4,6-trimethylbenzoic acid (PubChem CID 90027498) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-benzoyl-2,4,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-benzoyl-2,4,6-trimethylbenzoic acid
PubChem CID90027498
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name3-benzoyl-2,4,6-trimethylbenzoic acid
SMILESCc1cc(C)c(C(=O)c2ccccc2)c(C)c1C(=O)O
InChIInChI=1S/C17H16O3/c1-10-9-11(2)15(17(19)20)12(3)14(10)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,19,20)
InChIKeyHPQJDUGVPLQKIC-UHFFFAOYSA-N
XLogP3.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzoyl-2,4,6-trimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
ethane;phenyl-(2,4,6-trimethylphenyl)methanone
CID 90795600
(3-benzoyl-2,4,6-trimethylbenzoyl)-hydroxy-methoxy-phenylphosphanium
CID 166723640
2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
[3-[ethoxy(phenyl)phosphoryl]carbonyl-2,4,6-trimethylphenyl]-phenylmethanone
CID 118237088
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
CID 139771660
magnesium;diphenylmethanone;hydride
CID 175114327
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2,4,6-trimethylbenzoic acid?
The IUPAC name of 3-benzoyl-2,4,6-trimethylbenzoic acid (CID 90027498) is 3-benzoyl-2,4,6-trimethylbenzoic acid.
What is the SMILES notation for 3-benzoyl-2,4,6-trimethylbenzoic acid?
The canonical SMILES for 3-benzoyl-2,4,6-trimethylbenzoic acid is Cc1cc(C)c(C(=O)c2ccccc2)c(C)c1C(=O)O.
What is the InChIKey of 3-benzoyl-2,4,6-trimethylbenzoic acid?
The InChIKey is HPQJDUGVPLQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10-9-11(2)15(17(19)20)12(3)14(10)16(18)13-7-5-4-6-8-13/h4-9H,1-3H3,(H,19,20).
What are the key properties of 3-benzoyl-2,4,6-trimethylbenzoic acid?
3-benzoyl-2,4,6-trimethylbenzoic acid has a molecular weight of 268.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2,4,6-trimethylbenzoic acid is sourced from PubChem (CID 90027498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).