5-tert-butyl-2,4-dimethylbenzoic acid

C13H18O2 — CID 123469469

IUPAC5-tert-butyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H18O2/c1-8-6-9(2)11(13(3,4)5)7-10(8)12(14)15/h6-7H,1-5H3,(H,14,15)
InChIKeyZPSMJKKAMIDRCC-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.30
Rot. Bonds1

About 5-tert-butyl-2,4-dimethylbenzoic acid

5-tert-butyl-2,4-dimethylbenzoic acid (PubChem CID 123469469) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 5-tert-butyl-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-tert-butyl-2,4-dimethylbenzoic acid
PubChem CID123469469
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name5-tert-butyl-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H18O2/c1-8-6-9(2)11(13(3,4)5)7-10(8)12(14)15/h6-7H,1-5H3,(H,14,15)
InChIKeyZPSMJKKAMIDRCC-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 162313209
CID 162313209
4-tert-butyl-2-methyl-5-phenoxycarbonylbenzoic acid
CID 174515106
5-iodo-2,4-dimethylbenzoic acid
CID 23091875
5-tert-butyl-4-chloro-2-hydroxy-3-methylbenzoic acid
CID 22945013
5-(2-carboxy-2-methylpropyl)-2,4-dimethylbenzoic acid
CID 117379062
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
ethane;5-ethyl-2,4-dimethylbenzoic acid
CID 142198563
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]ethanone
CID 131384997

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2,4-dimethylbenzoic acid?
The IUPAC name of 5-tert-butyl-2,4-dimethylbenzoic acid (CID 123469469) is 5-tert-butyl-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-tert-butyl-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-tert-butyl-2,4-dimethylbenzoic acid is Cc1cc(C)c(C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-tert-butyl-2,4-dimethylbenzoic acid?
The InChIKey is ZPSMJKKAMIDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-6-9(2)11(13(3,4)5)7-10(8)12(14)15/h6-7H,1-5H3,(H,14,15).
What are the key properties of 5-tert-butyl-2,4-dimethylbenzoic acid?
5-tert-butyl-2,4-dimethylbenzoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2,4-dimethylbenzoic acid is sourced from PubChem (CID 123469469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).