butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate

C25H50O6 — CID 21289255

IUPACbutyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C25H50O6/c1-13-14-17-27-20(26)15-16-25(12,30-28-23(8,9)18-21(2,3)4)31-29-24(10,11)19-22(5,6)7/h13-19H2,1-12H3
InChIKeyBITHCWOJNDLUOU-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.15
Rot. Bonds14

About butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate

butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate (PubChem CID 21289255) has the molecular formula C25H50O6 and a molecular weight of 446.67 g/mol. Its IUPAC name is butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate.

Molecular Properties

Compound Namebutyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
PubChem CID21289255
Molecular FormulaC25H50O6
Molecular Weight446.67 g/mol
Exact Mass446.36
IUPAC Namebutyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C
InChIInChI=1S/C25H50O6/c1-13-14-17-27-20(26)15-16-25(12,30-28-23(8,9)18-21(2,3)4)31-29-24(10,11)19-22(5,6)7/h13-19H2,1-12H3
InChIKeyBITHCWOJNDLUOU-UHFFFAOYSA-N
XLogP7.15
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
butyl 4,4-bis(1-fluorobutylperoxy)pentanoate
CID 154927897
octadecyl 4,4-dimethylpentanoate
CID 174604601
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
pentyl 4-amino-4-methylpentanoate
CID 62048190
3,3,5,5-tetramethylhexyl hexanoate
CID 87469851
butyl 4-cyano-4-methylpentanoate
CID 123643608
dibutyl heptadecanedioate
CID 87117348
decyl 6,6-dimethylheptanoate
CID 141285002
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
CID 175971829
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
CID 174247626
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate?
The IUPAC name of butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate (CID 21289255) is butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate.
What is the SMILES notation for butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate?
The canonical SMILES for butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate is CCCCOC(=O)CCC(C)(OOC(C)(C)CC(C)(C)C)OOC(C)(C)CC(C)(C)C.
What is the InChIKey of butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate?
The InChIKey is BITHCWOJNDLUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O6/c1-13-14-17-27-20(26)15-16-25(12,30-28-23(8,9)18-21(2,3)4)31-29-24(10,11)19-22(5,6)7/h13-19H2,1-12H3.
What are the key properties of butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate?
butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate has a molecular weight of 446.67 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate is sourced from PubChem (CID 21289255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).