ethyl 2,4,5-trimethoxybenzenecarboperoxoate

C12H16O6 — CID 173267868

IUPACethyl 2,4,5-trimethoxybenzenecarboperoxoate
SMILESCCOOC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H16O6/c1-5-17-18-12(13)8-6-10(15-3)11(16-4)7-9(8)14-2/h6-7H,5H2,1-4H3
InChIKeyBKIFYFDURIYJBV-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.82
Rot. Bonds6

About ethyl 2,4,5-trimethoxybenzenecarboperoxoate

ethyl 2,4,5-trimethoxybenzenecarboperoxoate (PubChem CID 173267868) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is ethyl 2,4,5-trimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Nameethyl 2,4,5-trimethoxybenzenecarboperoxoate
PubChem CID173267868
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Nameethyl 2,4,5-trimethoxybenzenecarboperoxoate
SMILESCCOOC(=O)c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C12H16O6/c1-5-17-18-12(13)8-6-10(15-3)11(16-4)7-9(8)14-2/h6-7H,5H2,1-4H3
InChIKeyBKIFYFDURIYJBV-UHFFFAOYSA-N
XLogP1.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.82
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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Related Compounds

2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173266476
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
N-ethoxy-2,4,5-trimethoxybenzamide
CID 46536432
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386
butyl 2,5-dimethoxybenzenecarboperoxoate
CID 173266594
methyl 4-(hydroxymethyl)-2-methoxy-5-methylbenzenecarboperoxoate
CID 174716645
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
2,4,5-trimethoxy-N-propylbenzamide
CID 32736700
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5-trimethoxybenzenecarboperoxoate?
The IUPAC name of ethyl 2,4,5-trimethoxybenzenecarboperoxoate (CID 173267868) is ethyl 2,4,5-trimethoxybenzenecarboperoxoate.
What is the SMILES notation for ethyl 2,4,5-trimethoxybenzenecarboperoxoate?
The canonical SMILES for ethyl 2,4,5-trimethoxybenzenecarboperoxoate is CCOOC(=O)c1cc(OC)c(OC)cc1OC.
What is the InChIKey of ethyl 2,4,5-trimethoxybenzenecarboperoxoate?
The InChIKey is BKIFYFDURIYJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-17-18-12(13)8-6-10(15-3)11(16-4)7-9(8)14-2/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2,4,5-trimethoxybenzenecarboperoxoate?
ethyl 2,4,5-trimethoxybenzenecarboperoxoate has a molecular weight of 256.25 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-trimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173267868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).