2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid

C19H21O2+ — CID 155640009

IUPAC2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid
SMILES[CH2+]C(C)(c1ccccc1C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20O2/c1-12-10-13(2)17(14(3)11-12)19(4,5)16-9-7-6-8-15(16)18(20)21/h6-11H,4H2,1-3,5H3/p+1
InChIKeyYSGXDEQGOBWSTM-UHFFFAOYSA-O
MW281.38 g/mol
LogP4.45
Rot. Bonds3

About 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid

2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid (PubChem CID 155640009) has the molecular formula C19H21O2+ and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid
PubChem CID155640009
Molecular FormulaC19H21O2+
Molecular Weight281.38 g/mol
Exact Mass281.15
IUPAC Name2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid
SMILES[CH2+]C(C)(c1ccccc1C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H20O2/c1-12-10-13(2)17(14(3)11-12)19(4,5)16-9-7-6-8-15(16)18(20)21/h6-11H,4H2,1-3,5H3/p+1
InChIKeyYSGXDEQGOBWSTM-UHFFFAOYSA-O
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfanylpropan-2-yl)benzoic acid
CID 91874166
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610
2-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
phthalic acid;toluene
CID 174855044
2-[3-tert-butyl-2-(2-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 150580574
2-[(2,4,6-trimethylphenyl)carbamoyl]benzoic acid
CID 2249172
2,3-ditert-butylbenzoic acid
CID 19875149
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
CID 134850850
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
2-hydroxybenzoic acid;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
CID 174517600

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid?
The IUPAC name of 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid (CID 155640009) is 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid.
What is the SMILES notation for 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid?
The canonical SMILES for 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid is [CH2+]C(C)(c1ccccc1C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid?
The InChIKey is YSGXDEQGOBWSTM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20O2/c1-12-10-13(2)17(14(3)11-12)19(4,5)16-9-7-6-8-15(16)18(20)21/h6-11H,4H2,1-3,5H3/p+1.
What are the key properties of 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid?
2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,6-trimethylphenyl)propan-2-yl]benzoic acid is sourced from PubChem (CID 155640009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).