2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate

C15H22O6 — CID 173266476

IUPAC2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
SMILESCOc1cc(OC)c(C(=O)OOCC(C)(C)C)cc1OC
InChIInChI=1S/C15H22O6/c1-15(2,3)9-20-21-14(16)10-7-12(18-5)13(19-6)8-11(10)17-4/h7-8H,9H2,1-6H3
InChIKeyDFPOOPPOSGRTSN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.85
Rot. Bonds6

About 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate

2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate (PubChem CID 173266476) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
PubChem CID173266476
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate
SMILESCOc1cc(OC)c(C(=O)OOCC(C)(C)C)cc1OC
InChIInChI=1S/C15H22O6/c1-15(2,3)9-20-21-14(16)10-7-12(18-5)13(19-6)8-11(10)17-4/h7-8H,9H2,1-6H3
InChIKeyDFPOOPPOSGRTSN-UHFFFAOYSA-N
XLogP2.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.85
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

ethyl 2,4,5-trimethoxybenzenecarboperoxoate
CID 173267868
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 114970019
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2,4,5-trimethoxybenzoate
CID 9229901
2-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 2699804
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
methyl 2-(2-hydroxyacetyl)oxy-4,5-dimethoxybenzoate
CID 130260315
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
CID 2104071

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate?
The IUPAC name of 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate (CID 173266476) is 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate.
What is the SMILES notation for 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate?
The canonical SMILES for 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate is COc1cc(OC)c(C(=O)OOCC(C)(C)C)cc1OC.
What is the InChIKey of 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate?
The InChIKey is DFPOOPPOSGRTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-15(2,3)9-20-21-14(16)10-7-12(18-5)13(19-6)8-11(10)17-4/h7-8H,9H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate?
2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate has a molecular weight of 298.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,4,5-trimethoxybenzenecarboperoxoate is sourced from PubChem (CID 173266476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).