butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane

C19H32O9 — CID 88518227

IUPACbutyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
SMILESCCC(C)(OO)OOC(C)(CC)OO.CCCCOOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3.C8H18O6/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;1-5-7(3,11-9)13-14-8(4,6-2)12-10/h4-8H,2-3,9H2,1H3;9-10H,5-6H2,1-4H3
InChIKeyNHWUPFPHLFARNS-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.74
Rot. Bonds12

About butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane

butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane (PubChem CID 88518227) has the molecular formula C19H32O9 and a molecular weight of 404.46 g/mol. Its IUPAC name is butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane.

Molecular Properties

Compound Namebutyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
PubChem CID88518227
Molecular FormulaC19H32O9
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Namebutyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
SMILESCCC(C)(OO)OOC(C)(CC)OO.CCCCOOC(=O)c1ccccc1
InChIInChI=1S/C11H14O3.C8H18O6/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;1-5-7(3,11-9)13-14-8(4,6-2)12-10/h4-8H,2-3,9H2,1H3;9-10H,5-6H2,1-4H3
InChIKeyNHWUPFPHLFARNS-UHFFFAOYSA-N
XLogP4.74
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane 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

benzenecarboperoxoic acid;butyl benzenecarboperoxoate
CID 87774201
cerium;pentyl benzenecarboperoxoate
CID 159802548
2-butylperoxypropan-2-yl hydrogen carbonate;chloro benzenecarboperoxoate
CID 174813575
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
(111C)butyl benzoate
CID 11994383
butyl 2-tert-butylbenzenecarboperoxoate
CID 175803768
pentyl 4-ethoxybenzenecarboperoxoate
CID 173266271
decyl 4-methoxybenzenecarboperoxoate
CID 173266038
butyl 4-trimethylsilylbenzenecarboperoxoate
CID 173266765
3-ethylpentan-3-yl benzenecarboperoxoate
CID 101304466
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane?
The IUPAC name of butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane (CID 88518227) is butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane.
What is the SMILES notation for butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane?
The canonical SMILES for butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane is CCC(C)(OO)OOC(C)(CC)OO.CCCCOOC(=O)c1ccccc1.
What is the InChIKey of butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane?
The InChIKey is NHWUPFPHLFARNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C8H18O6/c1-2-3-9-13-14-11(12)10-7-5-4-6-8-10;1-5-7(3,11-9)13-14-8(4,6-2)12-10/h4-8H,2-3,9H2,1H3;9-10H,5-6H2,1-4H3.
What are the key properties of butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane?
butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane has a molecular weight of 404.46 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane is sourced from PubChem (CID 88518227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).