1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid

C13H16O2 — CID 82609045

IUPAC1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16O2/c1-9-4-5-10(2)11(8-9)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyACYXUKUAZJMOJN-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.81
Rot. Bonds2

About 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid

1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 82609045) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
PubChem CID82609045
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16O2/c1-9-4-5-10(2)11(8-9)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyACYXUKUAZJMOJN-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid (CID 82609045) is 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid is Cc1ccc(C)c(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is ACYXUKUAZJMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-4-5-10(2)11(8-9)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid?
1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 82609045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).