methyl 2,3,4-trimethoxybenzenecarboperoxoate

C11H14O6 — CID 173266032

IUPACmethyl 2,3,4-trimethoxybenzenecarboperoxoate
SMILESCOOC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C11H14O6/c1-13-8-6-5-7(11(12)17-16-4)9(14-2)10(8)15-3/h5-6H,1-4H3
InChIKeyRPRRTSWHJSTBOC-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.43
Rot. Bonds5

About methyl 2,3,4-trimethoxybenzenecarboperoxoate

methyl 2,3,4-trimethoxybenzenecarboperoxoate (PubChem CID 173266032) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 2,3,4-trimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Namemethyl 2,3,4-trimethoxybenzenecarboperoxoate
PubChem CID173266032
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Namemethyl 2,3,4-trimethoxybenzenecarboperoxoate
SMILESCOOC(=O)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C11H14O6/c1-13-8-6-5-7(11(12)17-16-4)9(14-2)10(8)15-3/h5-6H,1-4H3
InChIKeyRPRRTSWHJSTBOC-UHFFFAOYSA-N
XLogP1.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.43
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 methyl 2,3,4-trimethoxybenzenecarboperoxoate 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

tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
1-methoxypropan-2-yl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266543
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530
[dibutyl-[dibutyl-(2,3,4-trimethoxybenzoyl)oxystannyl]oxystannyl] 2,3,4-trimethoxybenzoate
CID 16683191
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
CID 75451380
(2E)-2-hydroxyimino-1-(2,3,4-trimethoxyphenyl)ethanone
CID 121222968
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 18201102
dimethyl 3,4-dimethoxybenzene-1,2-dicarboxylate
CID 16637829

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4-trimethoxybenzenecarboperoxoate?
The IUPAC name of methyl 2,3,4-trimethoxybenzenecarboperoxoate (CID 173266032) is methyl 2,3,4-trimethoxybenzenecarboperoxoate.
What is the SMILES notation for methyl 2,3,4-trimethoxybenzenecarboperoxoate?
The canonical SMILES for methyl 2,3,4-trimethoxybenzenecarboperoxoate is COOC(=O)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 2,3,4-trimethoxybenzenecarboperoxoate?
The InChIKey is RPRRTSWHJSTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-13-8-6-5-7(11(12)17-16-4)9(14-2)10(8)15-3/h5-6H,1-4H3.
What are the key properties of methyl 2,3,4-trimethoxybenzenecarboperoxoate?
methyl 2,3,4-trimethoxybenzenecarboperoxoate has a molecular weight of 242.23 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4-trimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).