butoxy 4,4-dimethylpentaneperoxoate

C11H22O4 — CID 87448665

IUPACbutoxy 4,4-dimethylpentaneperoxoate
SMILESCCCCOOOC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O4/c1-5-6-9-13-15-14-10(12)7-8-11(2,3)4/h5-9H2,1-4H3
InChIKeyGPPKUHDFZUUZKR-UHFFFAOYSA-N
MW218.29 g/mol
LogP3.02
Rot. Bonds7

About butoxy 4,4-dimethylpentaneperoxoate

butoxy 4,4-dimethylpentaneperoxoate (PubChem CID 87448665) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is butoxy 4,4-dimethylpentaneperoxoate.

Molecular Properties

Compound Namebutoxy 4,4-dimethylpentaneperoxoate
PubChem CID87448665
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namebutoxy 4,4-dimethylpentaneperoxoate
SMILESCCCCOOOC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O4/c1-5-6-9-13-15-14-10(12)7-8-11(2,3)4/h5-9H2,1-4H3
InChIKeyGPPKUHDFZUUZKR-UHFFFAOYSA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-butylperoxybutane;4,4-dimethylpentanoic acid
CID 158602949
bis(butylperoxy) carbonate
CID 87894849
dibutyl butanediperoxoate
CID 154146674
octadecyl 4,4-dimethylpentanoate
CID 174604601
butoxyperoxycarbonyl butylperoxy carbonate
CID 87090676
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
2-[2-[2-(4,4-dimethylpentanoyloxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 90137650
CID 172713321
CID 172713321
undecanoyloxy undecaneperoxoate
CID 88844001
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
octadecyl octadecaneperoxoate
CID 139705570
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221

Frequently Asked Questions

What is the IUPAC name of butoxy 4,4-dimethylpentaneperoxoate?
The IUPAC name of butoxy 4,4-dimethylpentaneperoxoate (CID 87448665) is butoxy 4,4-dimethylpentaneperoxoate.
What is the SMILES notation for butoxy 4,4-dimethylpentaneperoxoate?
The canonical SMILES for butoxy 4,4-dimethylpentaneperoxoate is CCCCOOOC(=O)CCC(C)(C)C.
What is the InChIKey of butoxy 4,4-dimethylpentaneperoxoate?
The InChIKey is GPPKUHDFZUUZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-6-9-13-15-14-10(12)7-8-11(2,3)4/h5-9H2,1-4H3.
What are the key properties of butoxy 4,4-dimethylpentaneperoxoate?
butoxy 4,4-dimethylpentaneperoxoate has a molecular weight of 218.29 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy 4,4-dimethylpentaneperoxoate is sourced from PubChem (CID 87448665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).