1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid

C13H15ClO2 — CID 84799391

IUPAC1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C13H15ClO2/c1-8-4-5-9(2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyAGFOHCOTXVUZTC-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.46
Rot. Bonds2

About 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid

1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 84799391) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
PubChem CID84799391
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCC2)c1Cl
InChIInChI=1S/C13H15ClO2/c1-8-4-5-9(2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyAGFOHCOTXVUZTC-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-3,6-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 84789863
1-(2-chloro-3,4-dihydroxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117394982
1-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117429667
1-(2-hydroxy-3-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117344776
1-(2-methoxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 84787409
1-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114289
1-(2-chloro-3-hydroxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 117425482
1-(2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
CID 117410609
1-(6-bromo-2,3-dimethylphenyl)cyclopentane-1-carboxylic acid
CID 117478644
1-(4-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclopentane-1-carboxylic acid
CID 117454294
1-(2,3-dimethoxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117446124
1-(3-tert-butyl-2-hydroxy-6-methylphenyl)cyclohexane-1-carboxylic acid
CID 117469275

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid (CID 84799391) is 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid is Cc1ccc(C)c(C2(C(=O)O)CCC2)c1Cl.
What is the InChIKey of 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is AGFOHCOTXVUZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-8-4-5-9(2)11(14)10(8)13(12(15)16)6-3-7-13/h4-5H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid?
1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 238.71 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,6-dimethylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 84799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).