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

C14H16O3 — CID 116921810

IUPAC1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C(=O)C2(C(=O)O)CCC2)c1
InChIInChI=1S/C14H16O3/c1-9-4-5-10(2)11(8-9)12(15)14(13(16)17)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyQEEMMIBBAQAPHH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.74
Rot. Bonds3

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

1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid (PubChem CID 116921810) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid
PubChem CID116921810
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid
SMILESCc1ccc(C)c(C(=O)C2(C(=O)O)CCC2)c1
InChIInChI=1S/C14H16O3/c1-9-4-5-10(2)11(8-9)12(15)14(13(16)17)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyQEEMMIBBAQAPHH-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dimethylphenyl)-(1-methylcyclohexyl)methanone
CID 106826512
1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
(2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methanone
CID 81451390
1-(2,5-dimethylphenyl)cyclobutane-1-carboxylic acid
CID 82609045
(2,5-dimethylphenyl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 116750353
1-[(2,5-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181848
1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
(2,5-dimethylphenyl)-(3-ethylpiperidin-3-yl)methanone
CID 116568719
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
nitroso 2,5-dimethylbenzoate
CID 175399120
1-[methyl-[(4-methylphenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 62095554
(1-aminocyclobutyl)-(2-chloro-5-methylphenyl)methanone
CID 130631204

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid (CID 116921810) is 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid is Cc1ccc(C)c(C(=O)C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid?
The InChIKey is QEEMMIBBAQAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-4-5-10(2)11(8-9)12(15)14(13(16)17)6-3-7-14/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid?
1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylbenzoyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116921810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).