3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid

C13H17ClO2 — CID 115485104

IUPAC3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C13H17ClO2/c1-8-5-10(11(14)6-9(8)2)13(3,4)7-12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyRJKABROCFWRWEG-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.71
Rot. Bonds3

About 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid

3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid (PubChem CID 115485104) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
PubChem CID115485104
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid
SMILESCc1cc(Cl)c(C(C)(C)CC(=O)O)cc1C
InChIInChI=1S/C13H17ClO2/c1-8-5-10(11(14)6-9(8)2)13(3,4)7-12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyRJKABROCFWRWEG-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
1-chloro-2-(4-chloro-2-methylbutan-2-yl)-4,5-dimethylbenzene
CID 115485114
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
3-(5-chloro-2-ethoxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117462479
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
5-(2-chloro-4,5-dimethylphenyl)-5,5-difluoropentanoic acid
CID 115484263
3-(4-ethoxy-2,5-dimethylphenyl)-3-methylbutanoic acid
CID 82087443
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117477877
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-(2-chloro-4,5-dimethylphenyl)-N,3-dimethylbutan-1-amine
CID 115485108

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid (CID 115485104) is 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid is Cc1cc(Cl)c(C(C)(C)CC(=O)O)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid?
The InChIKey is RJKABROCFWRWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8-5-10(11(14)6-9(8)2)13(3,4)7-12(15)16/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid?
3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid has a molecular weight of 240.73 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 115485104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).