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'}

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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).