butyl 4,4-bis(1-fluorobutylperoxy)pentanoate

C17H32F2O6 — CID 154927897

IUPACbutyl 4,4-bis(1-fluorobutylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(F)CCC)OOC(F)CCC
InChIInChI=1S/C17H32F2O6/c1-5-8-13-21-16(20)11-12-17(4,24-22-14(18)9-6-2)25-23-15(19)10-7-3/h14-15H,5-13H2,1-4H3
InChIKeyWGESYGAJEKDULE-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.91
Rot. Bonds16

About butyl 4,4-bis(1-fluorobutylperoxy)pentanoate

butyl 4,4-bis(1-fluorobutylperoxy)pentanoate (PubChem CID 154927897) has the molecular formula C17H32F2O6 and a molecular weight of 370.43 g/mol. Its IUPAC name is butyl 4,4-bis(1-fluorobutylperoxy)pentanoate.

Molecular Properties

Compound Namebutyl 4,4-bis(1-fluorobutylperoxy)pentanoate
PubChem CID154927897
Molecular FormulaC17H32F2O6
Molecular Weight370.43 g/mol
Exact Mass370.22
IUPAC Namebutyl 4,4-bis(1-fluorobutylperoxy)pentanoate
SMILESCCCCOC(=O)CCC(C)(OOC(F)CCC)OOC(F)CCC
InChIInChI=1S/C17H32F2O6/c1-5-8-13-21-16(20)11-12-17(4,24-22-14(18)9-6-2)25-23-15(19)10-7-3/h14-15H,5-13H2,1-4H3
InChIKeyWGESYGAJEKDULE-UHFFFAOYSA-N
XLogP4.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.91
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(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
butyl 4,4-bis(tert-butylperoxy)pentanoate;(1-tert-butylperoxy-2-ethylhexyl) hydrogen carbonate
CID 175971829
octadecyl 4,4-dimethylpentanoate
CID 174604601
pentyl 4-amino-4-methylpentanoate
CID 62048190
butyl 4-cyano-4-methylpentanoate
CID 123643608
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
CID 88613863
dibutyl 2-propylpentanedioate
CID 175323703
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
dibutyl heptadecanedioate
CID 87117348
butyl 4-tert-butyl-4-(hydroperoxymethyl)-5,5-dimethylhexanoate
CID 174247626
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-bis(1-fluorobutylperoxy)pentanoate?
The IUPAC name of butyl 4,4-bis(1-fluorobutylperoxy)pentanoate (CID 154927897) is butyl 4,4-bis(1-fluorobutylperoxy)pentanoate.
What is the SMILES notation for butyl 4,4-bis(1-fluorobutylperoxy)pentanoate?
The canonical SMILES for butyl 4,4-bis(1-fluorobutylperoxy)pentanoate is CCCCOC(=O)CCC(C)(OOC(F)CCC)OOC(F)CCC.
What is the InChIKey of butyl 4,4-bis(1-fluorobutylperoxy)pentanoate?
The InChIKey is WGESYGAJEKDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2O6/c1-5-8-13-21-16(20)11-12-17(4,24-22-14(18)9-6-2)25-23-15(19)10-7-3/h14-15H,5-13H2,1-4H3.
What are the key properties of butyl 4,4-bis(1-fluorobutylperoxy)pentanoate?
butyl 4,4-bis(1-fluorobutylperoxy)pentanoate has a molecular weight of 370.43 g/mol, XLogP of 4.91, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-bis(1-fluorobutylperoxy)pentanoate is sourced from PubChem (CID 154927897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).