3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid

C12H15ClO2 — CID 117326132

IUPAC3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cccc(CC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C12H15ClO2/c1-8-5-4-6-9(10(8)13)7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCTGHOZRABRUBLV-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.30
Rot. Bonds3

About 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid

3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117326132) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117326132
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCc1cccc(CC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C12H15ClO2/c1-8-5-4-6-9(10(8)13)7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyCTGHOZRABRUBLV-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3-methylphenyl)-3,3-dimethylbutan-2-one
CID 158906021
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117395239
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
3-[3-chloro-2-(1-fluoroethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117400631
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
2-[(2-chloro-3-methylphenyl)methyl]-2-cyano-5-(dipropylamino)pentanoic acid
CID 70478323
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
3-(2-chloro-3-fluorophenyl)-2,2-difluoropropanoic acid
CID 162738183
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid (CID 117326132) is 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid is Cc1cccc(CC(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is CTGHOZRABRUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8-5-4-6-9(10(8)13)7-12(2,3)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid?
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 226.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117326132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).