butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate

C36H64O12 — CID 88613863

IUPACbutyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
SMILESCC(C)(C)OOC(C)(CCC(=O)Oc1ccccc1)OOC(C)(C)C.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C19H30O6.C17H34O6/c1-17(2,3)22-24-19(7,25-23-18(4,5)6)14-13-16(20)21-15-11-9-8-10-12-15;1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7/h8-12H,13-14H2,1-7H3;9-13H2,1-8H3
InChIKeyGUKGLFCWTKBCNF-UHFFFAOYSA-N
MW688.90 g/mol
LogP8.90
Rot. Bonds18

About butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate

butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate (PubChem CID 88613863) has the molecular formula C36H64O12 and a molecular weight of 688.90 g/mol. Its IUPAC name is butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate.

Molecular Properties

Compound Namebutyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
PubChem CID88613863
Molecular FormulaC36H64O12
Molecular Weight688.90 g/mol
Exact Mass688.44
IUPAC Namebutyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate
SMILESCC(C)(C)OOC(C)(CCC(=O)Oc1ccccc1)OOC(C)(C)C.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C19H30O6.C17H34O6/c1-17(2,3)22-24-19(7,25-23-18(4,5)6)14-13-16(20)21-15-11-9-8-10-12-15;1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7/h8-12H,13-14H2,1-7H3;9-13H2,1-8H3
InChIKeyGUKGLFCWTKBCNF-UHFFFAOYSA-N
XLogP8.90
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
butyl 4,4-bis(2-methylbutan-2-ylperoxy)pentanoate
CID 23506147
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
butyl 4,4-bis(2,4,4-trimethylpentan-2-ylperoxy)pentanoate
CID 21289255
phenyl 4,4-dimethylpentanoate
CID 58459416
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
phenyl 5-butoxypentanoate
CID 174713962
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate?
The IUPAC name of butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate (CID 88613863) is butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate.
What is the SMILES notation for butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate?
The canonical SMILES for butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate is CC(C)(C)OOC(C)(CCC(=O)Oc1ccccc1)OOC(C)(C)C.CCCCOC(=O)CCC(C)(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate?
The InChIKey is GUKGLFCWTKBCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6.C17H34O6/c1-17(2,3)22-24-19(7,25-23-18(4,5)6)14-13-16(20)21-15-11-9-8-10-12-15;1-9-10-13-19-14(18)11-12-17(8,22-20-15(2,3)4)23-21-16(5,6)7/h8-12H,13-14H2,1-7H3;9-13H2,1-8H3.
What are the key properties of butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate?
butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate has a molecular weight of 688.90 g/mol, XLogP of 8.90, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-bis(tert-butylperoxy)pentanoate;phenyl 4,4-bis(tert-butylperoxy)pentanoate is sourced from PubChem (CID 88613863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).