dibutan-2-yl hexanediperoxoate

C14H26O6 — CID 137374497

IUPACdibutan-2-yl hexanediperoxoate
SMILESCCC(C)OOC(=O)CCCCC(=O)OOC(C)CC
InChIInChI=1S/C14H26O6/c1-5-11(3)17-19-13(15)9-7-8-10-14(16)20-18-12(4)6-2/h11-12H,5-10H2,1-4H3
InChIKeyZBANVUSAATXRHT-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds11

About dibutan-2-yl hexanediperoxoate

dibutan-2-yl hexanediperoxoate (PubChem CID 137374497) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is dibutan-2-yl hexanediperoxoate.

Molecular Properties

Compound Namedibutan-2-yl hexanediperoxoate
PubChem CID137374497
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namedibutan-2-yl hexanediperoxoate
SMILESCCC(C)OOC(=O)CCCCC(=O)OOC(C)CC
InChIInChI=1S/C14H26O6/c1-5-11(3)17-19-13(15)9-7-8-10-14(16)20-18-12(4)6-2/h11-12H,5-10H2,1-4H3
InChIKeyZBANVUSAATXRHT-UHFFFAOYSA-N
XLogP3.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

butan-2-yl octaneperoxoate
CID 151142810
butan-2-yloxy pentaneperoxoate
CID 151530102
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
bis(butan-2-yl 3-oxobutaneperoxoate);titanium
CID 159822417
hexan-2-yl butaneperoxoate
CID 88922989
ethyl 6-(2-butan-2-yloxyethylperoxy)-6-oxohexanoate
CID 175115235
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
butan-2-yl butan-2-ylperoxycarbonyloxy carbonate
CID 171636508
butan-2-yl 7-aminoheptanoate
CID 60902438
2-methylbutanoyl hexaneperoxoate
CID 155737850
heptanoyl octaneperoxoate
CID 142686679

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl hexanediperoxoate?
The IUPAC name of dibutan-2-yl hexanediperoxoate (CID 137374497) is dibutan-2-yl hexanediperoxoate.
What is the SMILES notation for dibutan-2-yl hexanediperoxoate?
The canonical SMILES for dibutan-2-yl hexanediperoxoate is CCC(C)OOC(=O)CCCCC(=O)OOC(C)CC.
What is the InChIKey of dibutan-2-yl hexanediperoxoate?
The InChIKey is ZBANVUSAATXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-5-11(3)17-19-13(15)9-7-8-10-14(16)20-18-12(4)6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of dibutan-2-yl hexanediperoxoate?
dibutan-2-yl hexanediperoxoate has a molecular weight of 290.36 g/mol, XLogP of 3.09, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl hexanediperoxoate is sourced from PubChem (CID 137374497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).