2,3-ditert-butylbenzoic acid

C15H22O2 — CID 19875149

IUPAC2,3-ditert-butylbenzoic acid
SMILESCC(C)(C)c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C15H22O2/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
InChIKeyBXSHAIASGAPXAC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.98
Rot. Bonds1

About 2,3-ditert-butylbenzoic acid

2,3-ditert-butylbenzoic acid (PubChem CID 19875149) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2,3-ditert-butylbenzoic acid.

Molecular Properties

Compound Name2,3-ditert-butylbenzoic acid
PubChem CID19875149
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2,3-ditert-butylbenzoic acid
SMILESCC(C)(C)c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C15H22O2/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
InChIKeyBXSHAIASGAPXAC-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127
1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene
CID 91403245
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene
CID 90870209
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
barium(2+);3-tert-butyl-2-[(2-methylpropan-2-yl)oxy]benzoic acid;hydride
CID 174696062
zinc bis(2,3-ditert-butyl-6-carboxyphenolate)
CID 87515016
3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
3-tert-butylphthalic acid;N,N-dimethylformamide
CID 160806964
3-tert-butyl-2-(diaminomethylideneamino)benzoic acid;hydrochloride
CID 142776771
3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
CID 151536342
[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
CID 89456061

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylbenzoic acid?
The IUPAC name of 2,3-ditert-butylbenzoic acid (CID 19875149) is 2,3-ditert-butylbenzoic acid.
What is the SMILES notation for 2,3-ditert-butylbenzoic acid?
The canonical SMILES for 2,3-ditert-butylbenzoic acid is CC(C)(C)c1cccc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylbenzoic acid?
The InChIKey is BXSHAIASGAPXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2,3)11-9-7-8-10(13(16)17)12(11)15(4,5)6/h7-9H,1-6H3,(H,16,17).
What are the key properties of 2,3-ditert-butylbenzoic acid?
2,3-ditert-butylbenzoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylbenzoic acid is sourced from PubChem (CID 19875149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).