dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate

C12H14O6 — CID 174398827

IUPACdimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate
SMILESCOOC(=O)c1ccc(C)c(C(=O)OOC)c1C
InChIInChI=1S/C12H14O6/c1-7-5-6-9(11(13)17-15-3)8(2)10(7)12(14)18-16-4/h5-6H,1-4H3
InChIKeyCWCAZMFKAMONDR-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.74
Rot. Bonds4

About dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate

dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate (PubChem CID 174398827) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate.

Molecular Properties

Compound Namedimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate
PubChem CID174398827
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Namedimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate
SMILESCOOC(=O)c1ccc(C)c(C(=O)OOC)c1C
InChIInChI=1S/C12H14O6/c1-7-5-6-9(11(13)17-15-3)8(2)10(7)12(14)18-16-4/h5-6H,1-4H3
InChIKeyCWCAZMFKAMONDR-UHFFFAOYSA-N
XLogP1.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate 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

disulfo 2,4-dimethylbenzene-1,3-dicarboxylate
CID 87150669
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
CID 87733467
ethyl 2,3,6-trimethylbenzoate
CID 13126297
methyl 3-hydroxy-2,4-dimethylbenzoate
CID 118991641
2,4-dimethylbenzene-1,3-dicarboxamide
CID 19767105
(2-methylpropan-2-yl)oxy 2,3,4-trimethylbenzenecarboperoxoate
CID 175448809
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
2-ethoxycarbonyl-4-methylbenzene-1,3-dicarboxylic acid
CID 157327254
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate?
The IUPAC name of dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate (CID 174398827) is dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate.
What is the SMILES notation for dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate?
The canonical SMILES for dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate is COOC(=O)c1ccc(C)c(C(=O)OOC)c1C.
What is the InChIKey of dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate?
The InChIKey is CWCAZMFKAMONDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-7-5-6-9(11(13)17-15-3)8(2)10(7)12(14)18-16-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate?
dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate has a molecular weight of 254.24 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4-dimethylbenzene-1,3-dicarboperoxoate is sourced from PubChem (CID 174398827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).