2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid

C13H14O3 — CID 116918498

IUPAC2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)C2CC2C(=O)O)c(C)c1
InChIInChI=1S/C13H14O3/c1-7-3-4-9(8(2)5-7)12(14)10-6-11(10)13(15)16/h3-5,10-11H,6H2,1-2H3,(H,15,16)
InChIKeyMWKXMSMYBSOGET-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.21
Rot. Bonds3

About 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid

2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 116918498) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
PubChem CID116918498
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)C2CC2C(=O)O)c(C)c1
InChIInChI=1S/C13H14O3/c1-7-3-4-9(8(2)5-7)12(14)10-6-11(10)13(15)16/h3-5,10-11H,6H2,1-2H3,(H,15,16)
InChIKeyMWKXMSMYBSOGET-UHFFFAOYSA-N
XLogP2.21
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methoxy-5-methylbenzoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391912
(3-aminocyclobutyl)-(2,4-dimethylphenyl)methanone
CID 116917672
cis-(1S,2R)-2-[(2,4-dimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344028
cyclopentyl-(2,4-dimethylphenyl)methanone
CID 24724166
cyclobutyl-(2,4-dimethylphenyl)methanone
CID 24724130
(2-aminocycloheptyl)-(2,4-dimethylphenyl)methanone
CID 116595098
(1R,6S)-6-(2,5-dimethylbenzoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 770036
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
cis-(1S,2R)-2-[(2,4-dimethylphenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091785
2-(2,5-dimethoxybenzoyl)cyclopropane-1-carboxylic acid
CID 116918493
1-(2,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119554
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid (CID 116918498) is 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid is Cc1ccc(C(=O)C2CC2C(=O)O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is MWKXMSMYBSOGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-7-3-4-9(8(2)5-7)12(14)10-6-11(10)13(15)16/h3-5,10-11H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid?
2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylbenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116918498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).