(1,3-dioxoisoindol-2-yl) octaneperoxoate

C16H19NO5 — CID 123775241

IUPAC(1,3-dioxoisoindol-2-yl) octaneperoxoate
SMILESCCCCCCCC(=O)OON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-2-3-4-5-6-11-14(18)21-22-17-15(19)12-9-7-8-10-13(12)16(17)20/h7-10H,2-6,11H2,1H3
InChIKeyVHFQBUQARSUISR-UHFFFAOYSA-N
MW305.33 g/mol
LogP3.03
Rot. Bonds8

About (1,3-dioxoisoindol-2-yl) octaneperoxoate

(1,3-dioxoisoindol-2-yl) octaneperoxoate (PubChem CID 123775241) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) octaneperoxoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) octaneperoxoate
PubChem CID123775241
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(1,3-dioxoisoindol-2-yl) octaneperoxoate
SMILESCCCCCCCC(=O)OON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO5/c1-2-3-4-5-6-11-14(18)21-22-17-15(19)12-9-7-8-10-13(12)16(17)20/h7-10H,2-6,11H2,1H3
InChIKeyVHFQBUQARSUISR-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(13-hexanoyloxy-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl) hexanoate
CID 87902888
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742
undecanoyloxy undecaneperoxoate
CID 88844001
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(1,3-dioxoisoindol-2-yl) 2-octan-2-yloxyacetate
CID 129308444
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3-(1,3-dioxoisoindol-2-yl)propyl-triphenyl-λ5-phosphanyl] octadecanoate
CID 139630303
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) octaneperoxoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) octaneperoxoate (CID 123775241) is (1,3-dioxoisoindol-2-yl) octaneperoxoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) octaneperoxoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) octaneperoxoate is CCCCCCCC(=O)OON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) octaneperoxoate?
The InChIKey is VHFQBUQARSUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-3-4-5-6-11-14(18)21-22-17-15(19)12-9-7-8-10-13(12)16(17)20/h7-10H,2-6,11H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) octaneperoxoate?
(1,3-dioxoisoindol-2-yl) octaneperoxoate has a molecular weight of 305.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) octaneperoxoate is sourced from PubChem (CID 123775241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).