2,3-ditert-butyl-4-methylbenzoic acid

C16H24O2 — CID 141044713

IUPAC2,3-ditert-butyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H24O2/c1-10-8-9-11(14(17)18)13(16(5,6)7)12(10)15(2,3)4/h8-9H,1-7H3,(H,17,18)
InChIKeyDQPFPZIDSRZWDL-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.29
Rot. Bonds1

About 2,3-ditert-butyl-4-methylbenzoic acid

2,3-ditert-butyl-4-methylbenzoic acid (PubChem CID 141044713) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-methylbenzoic acid.

Molecular Properties

Compound Name2,3-ditert-butyl-4-methylbenzoic acid
PubChem CID141044713
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2,3-ditert-butyl-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C16H24O2/c1-10-8-9-11(14(17)18)13(16(5,6)7)12(10)15(2,3)4/h8-9H,1-7H3,(H,17,18)
InChIKeyDQPFPZIDSRZWDL-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol
CID 159453928
4-amino-2-tert-butyl-3-fluorobenzoic acid
CID 118007713
2,3-ditert-butylbenzoic acid
CID 19875149
2-tert-butyl-3-(2,4-ditert-butyl-6-methylphenyl)-4-hydroxybenzoic acid
CID 150790890
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
3-tert-butyl-2-oxo-1H-pyridine-4-carboxylic acid
CID 82400523
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2,3-dimethylterephthalic acid
CID 158313107
2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
CID 126508510
zinc bis(2,3-ditert-butyl-6-carboxyphenolate)
CID 87515016
5,6-di(ethylidene)cyclohexa-1,3-diene-1,4-dicarboxylic acid
CID 152553767

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-methylbenzoic acid?
The IUPAC name of 2,3-ditert-butyl-4-methylbenzoic acid (CID 141044713) is 2,3-ditert-butyl-4-methylbenzoic acid.
What is the SMILES notation for 2,3-ditert-butyl-4-methylbenzoic acid?
The canonical SMILES for 2,3-ditert-butyl-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4-methylbenzoic acid?
The InChIKey is DQPFPZIDSRZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-8-9-11(14(17)18)13(16(5,6)7)12(10)15(2,3)4/h8-9H,1-7H3,(H,17,18).
What are the key properties of 2,3-ditert-butyl-4-methylbenzoic acid?
2,3-ditert-butyl-4-methylbenzoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-methylbenzoic acid is sourced from PubChem (CID 141044713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).