4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid

C11H12O5 — CID 122668907

IUPAC4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
SMILESCCc1c(C(=O)OO)ccc(C(=O)O)c1C
InChIInChI=1S/C11H12O5/c1-3-7-6(2)8(10(12)13)4-5-9(7)11(14)16-15/h4-5,15H,3H2,1-2H3,(H,12,13)
InChIKeyNFLGSCLIDISMOC-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.89
Rot. Bonds3

About 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid

4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid (PubChem CID 122668907) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
PubChem CID122668907
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
SMILESCCc1c(C(=O)OO)ccc(C(=O)O)c1C
InChIInChI=1S/C11H12O5/c1-3-7-6(2)8(10(12)13)4-5-9(7)11(14)16-15/h4-5,15H,3H2,1-2H3,(H,12,13)
InChIKeyNFLGSCLIDISMOC-UHFFFAOYSA-N
XLogP1.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic 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

3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
2,3-dimethylterephthalic acid
CID 158313107
diethyl benzene-1,4-dicarboxylate;2,3-diethylterephthalic acid
CID 160968833
3-ethyl-2,4,5-trimethylbenzoic acid
CID 175228961
3-(methoxymethyl)-2-methyl-4-methylsulfanylbenzoic acid
CID 15132836
2-bromo-3-ethyl-4-methylbenzoic acid
CID 123294230
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
4-cyclobutyl-2-ethyl-3-methylbenzoic acid
CID 142717981
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
2,3-diethyl-4-hydroxybenzoic acid
CID 66720477

Frequently Asked Questions

What is the IUPAC name of 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid?
The IUPAC name of 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid (CID 122668907) is 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid.
What is the SMILES notation for 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid?
The canonical SMILES for 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid is CCc1c(C(=O)OO)ccc(C(=O)O)c1C.
What is the InChIKey of 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid?
The InChIKey is NFLGSCLIDISMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-7-6(2)8(10(12)13)4-5-9(7)11(14)16-15/h4-5,15H,3H2,1-2H3,(H,12,13).
What are the key properties of 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid?
4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid has a molecular weight of 224.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid is sourced from PubChem (CID 122668907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).