4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium

C13H16NO8+ — CID 87125349

IUPAC4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium
SMILESCO[N+](=O)OCCCCOOC(=O)c1ccccc1OC=O
InChIInChI=1S/C13H16NO8/c1-18-14(17)20-8-4-5-9-21-22-13(16)11-6-2-3-7-12(11)19-10-15/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1
InChIKeyVVLGYCNDLCXACK-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.36
Rot. Bonds11

About 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium

4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium (PubChem CID 87125349) has the molecular formula C13H16NO8+ and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium.

Molecular Properties

Compound Name4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium
PubChem CID87125349
Molecular FormulaC13H16NO8+
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Name4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium
SMILESCO[N+](=O)OCCCCOOC(=O)c1ccccc1OC=O
InChIInChI=1S/C13H16NO8/c1-18-14(17)20-8-4-5-9-21-22-13(16)11-6-2-3-7-12(11)19-10-15/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1
InChIKeyVVLGYCNDLCXACK-UHFFFAOYSA-N
XLogP1.36
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
bis(8-hydroxyoctyl) benzene-1,2-dicarboperoxoate
CID 175411464
(2-formyloxybenzoyl)azanide;tungsten
CID 155629345
2-propoxyethyl 2-ethoxybenzenecarboperoxoate
CID 173266414
cyclohexyl 2-formyloxybenzoate
CID 54103583
(2-pentoxyphenyl) formate
CID 173195289
methyl 2-ethenoxybenzoate
CID 66368826
butyl 2-tert-butylbenzenecarboperoxoate
CID 175803768
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
2,2-dimethylpropyl 2-methylbenzenecarboperoxoate
CID 173265611

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium?
The IUPAC name of 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium (CID 87125349) is 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium.
What is the SMILES notation for 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium?
The canonical SMILES for 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium is CO[N+](=O)OCCCCOOC(=O)c1ccccc1OC=O.
What is the InChIKey of 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium?
The InChIKey is VVLGYCNDLCXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO8/c1-18-14(17)20-8-4-5-9-21-22-13(16)11-6-2-3-7-12(11)19-10-15/h2-3,6-7,10H,4-5,8-9H2,1H3/q+1.
What are the key properties of 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium?
4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium has a molecular weight of 314.27 g/mol, XLogP of 1.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyloxybenzoyl)peroxybutoxy-methoxy-oxoazanium is sourced from PubChem (CID 87125349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).