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

C14H18O6 — CID 87733467

IUPACdimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
SMILESCCc1ccc(C(=O)OOC)c(C(=O)OOC)c1CC
InChIInChI=1S/C14H18O6/c1-5-9-7-8-11(13(15)19-17-3)12(10(9)6-2)14(16)20-18-4/h7-8H,5-6H2,1-4H3
InChIKeyXIYWCNSJKRISRE-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.25
Rot. Bonds6

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

dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate (PubChem CID 87733467) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate.

Molecular Properties

Compound Namedimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
PubChem CID87733467
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namedimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate
SMILESCCc1ccc(C(=O)OOC)c(C(=O)OOC)c1CC
InChIInChI=1S/C14H18O6/c1-5-9-7-8-11(13(15)19-17-3)12(10(9)6-2)14(16)20-18-4/h7-8H,5-6H2,1-4H3
InChIKeyXIYWCNSJKRISRE-UHFFFAOYSA-N
XLogP2.25
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.25
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 3,4-diethylbenzene-1,2-dicarboperoxoate?
The IUPAC name of dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate (CID 87733467) is dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate.
What is the SMILES notation for dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate?
The canonical SMILES for dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate is CCc1ccc(C(=O)OOC)c(C(=O)OOC)c1CC.
What is the InChIKey of dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate?
The InChIKey is XIYWCNSJKRISRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-9-7-8-11(13(15)19-17-3)12(10(9)6-2)14(16)20-18-4/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate?
dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate has a molecular weight of 282.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-diethylbenzene-1,2-dicarboperoxoate is sourced from PubChem (CID 87733467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).