3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid

C20H24O2 — CID 151536342

IUPAC3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
SMILESCc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C20H24O2/c1-14-15(9-7-10-17(14)19(21)22)12-13-16-8-5-6-11-18(16)20(2,3)4/h5-11H,12-13H2,1-4H3,(H,21,22)
InChIKeyPXNWTKVNDLYGAR-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.78
Rot. Bonds4

About 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid

3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid (PubChem CID 151536342) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
PubChem CID151536342
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid
SMILESCc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C20H24O2/c1-14-15(9-7-10-17(14)19(21)22)12-13-16-8-5-6-11-18(16)20(2,3)4/h5-11H,12-13H2,1-4H3,(H,21,22)
InChIKeyPXNWTKVNDLYGAR-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-(2-tert-butylphenyl)ethyl]-2-ethoxybenzoic acid
CID 151402321
1-tert-butyl-2-ethylbenzene;hydrogen peroxide
CID 88799251
2-butyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151330375
2,3-ditert-butylbenzoic acid
CID 19875149
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
bis[2-(2-tert-butylphenyl)ethyl] carbonate
CID 67162129
1-[3-[2-(3,5-ditert-butylphenyl)ethyl]-2-methylphenyl]ethanone
CID 144776150
2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
CID 151630765
bis(2-methyl-3-propylphenyl)methanone
CID 172692899
1-(2-fluorophenyl)propan-2-one;2-methylbenzene-1,3-dicarboxylic acid
CID 174843246
methyl 4-(2-tert-butylphenyl)butanoate
CID 158714084

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid (CID 151536342) is 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid is Cc1c(CCc2ccccc2C(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid?
The InChIKey is PXNWTKVNDLYGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-14-15(9-7-10-17(14)19(21)22)12-13-16-8-5-6-11-18(16)20(2,3)4/h5-11H,12-13H2,1-4H3,(H,21,22).
What are the key properties of 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid?
3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid has a molecular weight of 296.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-tert-butylphenyl)ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 151536342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).