2-tert-butyl-3-(4-methylphenyl)benzoic acid

C18H20O2 — CID 67187247

IUPAC2-tert-butyl-3-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2C(C)(C)C)cc1
InChIInChI=1S/C18H20O2/c1-12-8-10-13(11-9-12)14-6-5-7-15(17(19)20)16(14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyBXVXJYQTPANJMT-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.66
Rot. Bonds2

About 2-tert-butyl-3-(4-methylphenyl)benzoic acid

2-tert-butyl-3-(4-methylphenyl)benzoic acid (PubChem CID 67187247) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(4-methylphenyl)benzoic acid
PubChem CID67187247
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-tert-butyl-3-(4-methylphenyl)benzoic acid
SMILESCc1ccc(-c2cccc(C(=O)O)c2C(C)(C)C)cc1
InChIInChI=1S/C18H20O2/c1-12-8-10-13(11-9-12)14-6-5-7-15(17(19)20)16(14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyBXVXJYQTPANJMT-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
CID 66780485
2,3-ditert-butylbenzoic acid
CID 19875149
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
CID 126508510
3-(3,5-dimethylphenyl)-2-methylbenzoic acid
CID 53225284
[2-methyl-3-(4-methylphenyl)benzoyl] 2-methyl-3-(4-methylphenyl)benzenecarboperoxoate
CID 155660856
3-[2-(3-carboxy-2-methylphenyl)-4-methylphenyl]-2-methylbenzoic acid
CID 157377441
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
phthalic acid;toluene
CID 174855044
bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
N-tert-butyl-2-(4-methylphenyl)benzamide
CID 19036093
2-(4-methylphenyl)-N-(2-phenylpropan-2-yl)benzamide
CID 101062971

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-methylphenyl)benzoic acid?
The IUPAC name of 2-tert-butyl-3-(4-methylphenyl)benzoic acid (CID 67187247) is 2-tert-butyl-3-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 2-tert-butyl-3-(4-methylphenyl)benzoic acid?
The canonical SMILES for 2-tert-butyl-3-(4-methylphenyl)benzoic acid is Cc1ccc(-c2cccc(C(=O)O)c2C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-3-(4-methylphenyl)benzoic acid?
The InChIKey is BXVXJYQTPANJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-12-8-10-13(11-9-12)14-6-5-7-15(17(19)20)16(14)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of 2-tert-butyl-3-(4-methylphenyl)benzoic acid?
2-tert-butyl-3-(4-methylphenyl)benzoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 67187247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).