carboxy 4-methylbenzenecarboperoxoate

C9H8O5 — CID 18373615

IUPACcarboxy 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)O)cc1
InChIInChI=1S/C9H8O5/c1-6-2-4-7(5-3-6)8(10)13-14-9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyISYLVQIHUGXZQA-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.76
Rot. Bonds1

About carboxy 4-methylbenzenecarboperoxoate

carboxy 4-methylbenzenecarboperoxoate (PubChem CID 18373615) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is carboxy 4-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namecarboxy 4-methylbenzenecarboperoxoate
PubChem CID18373615
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Namecarboxy 4-methylbenzenecarboperoxoate
SMILESCc1ccc(C(=O)OOC(=O)O)cc1
InChIInChI=1S/C9H8O5/c1-6-2-4-7(5-3-6)8(10)13-14-9(11)12/h2-5H,1H3,(H,11,12)
InChIKeyISYLVQIHUGXZQA-UHFFFAOYSA-N
XLogP1.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 carboxy 4-methylbenzenecarboperoxoate 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

(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[4-(hydroxymethyl)benzoyl] 4-methylbenzenecarboperoxoate
CID 163593523
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
1-dodecylperoxydodecane;(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
CID 174783288
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
(4-methylphenyl) hydrogen carbonate
CID 19016637

Frequently Asked Questions

What is the IUPAC name of carboxy 4-methylbenzenecarboperoxoate?
The IUPAC name of carboxy 4-methylbenzenecarboperoxoate (CID 18373615) is carboxy 4-methylbenzenecarboperoxoate.
What is the SMILES notation for carboxy 4-methylbenzenecarboperoxoate?
The canonical SMILES for carboxy 4-methylbenzenecarboperoxoate is Cc1ccc(C(=O)OOC(=O)O)cc1.
What is the InChIKey of carboxy 4-methylbenzenecarboperoxoate?
The InChIKey is ISYLVQIHUGXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-6-2-4-7(5-3-6)8(10)13-14-9(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of carboxy 4-methylbenzenecarboperoxoate?
carboxy 4-methylbenzenecarboperoxoate has a molecular weight of 196.16 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 4-methylbenzenecarboperoxoate is sourced from PubChem (CID 18373615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).