2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid

C19H22O2 — CID 71098671

IUPAC2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(C(C)(C)C)c2)cc1C
InChIInChI=1S/C19H22O2/c1-12-9-16(17(18(20)21)10-13(12)2)14-7-6-8-15(11-14)19(3,4)5/h6-11H,1-5H3,(H,20,21)
InChIKeyMIQIGKXDXGIWFV-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.97
Rot. Bonds2

About 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid

2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid (PubChem CID 71098671) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
PubChem CID71098671
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(-c2cccc(C(C)(C)C)c2)cc1C
InChIInChI=1S/C19H22O2/c1-12-9-16(17(18(20)21)10-13(12)2)14-7-6-8-15(11-14)19(3,4)5/h6-11H,1-5H3,(H,20,21)
InChIKeyMIQIGKXDXGIWFV-UHFFFAOYSA-N
XLogP4.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3-tert-butylphenyl)-2-hydroxybenzoic acid
CID 67567702
3-(3-tert-butylphenyl)-2-ethoxycarbonylbenzoic acid
CID 91137704
4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
CID 174863605
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
4-(3-tert-butylphenyl)-1,2-dimethylbenzene
CID 59105932
4-fluoro-5-methyl-2-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 172914115
4-fluoro-5-methyl-2-(3-propan-2-ylphenyl)benzoic acid
CID 172914147
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid?
The IUPAC name of 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid (CID 71098671) is 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid?
The canonical SMILES for 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(-c2cccc(C(C)(C)C)c2)cc1C.
What is the InChIKey of 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid?
The InChIKey is MIQIGKXDXGIWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-12-9-16(17(18(20)21)10-13(12)2)14-7-6-8-15(11-14)19(3,4)5/h6-11H,1-5H3,(H,20,21).
What are the key properties of 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid?
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid has a molecular weight of 282.38 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 71098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).