[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate

C32H54O6 — CID 22069588

IUPAC[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate
SMILESCC(C)c1ccc(OOC(=O)CCCCCC(C)(C)C)c(OOC(=O)CCCCCC(C)(C)C)c1C(C)C
InChIInChI=1S/C32H54O6/c1-23(2)25-19-20-26(35-36-27(33)17-13-11-15-21-31(5,6)7)30(29(25)24(3)4)38-37-28(34)18-14-12-16-22-32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3
InChIKeyYOXYDDHVYSDIOV-UHFFFAOYSA-N
MW534.78 g/mol
LogP9.60
Rot. Bonds16

About [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate

[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate (PubChem CID 22069588) has the molecular formula C32H54O6 and a molecular weight of 534.78 g/mol. Its IUPAC name is [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate.

Molecular Properties

Compound Name[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate
PubChem CID22069588
Molecular FormulaC32H54O6
Molecular Weight534.78 g/mol
Exact Mass534.39
IUPAC Name[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate
SMILESCC(C)c1ccc(OOC(=O)CCCCCC(C)(C)C)c(OOC(=O)CCCCCC(C)(C)C)c1C(C)C
InChIInChI=1S/C32H54O6/c1-23(2)25-19-20-26(35-36-27(33)17-13-11-15-21-31(5,6)7)30(29(25)24(3)4)38-37-28(34)18-14-12-16-22-32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3
InChIKeyYOXYDDHVYSDIOV-UHFFFAOYSA-N
XLogP9.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 59.60
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

2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
CID 139970694
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
(2-heptanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024679
(2-undecanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90025358
(2-propanoyloxyphenyl) 8,8-dimethylnonanoate
CID 90024065
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
(2-heptanoyloxyphenyl) 5,5-dimethylhexanoate
CID 90025157
CID 162111833
CID 162111833
amino 7,7-dimethyloctanoate
CID 156697995

Frequently Asked Questions

What is the IUPAC name of [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate?
The IUPAC name of [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate (CID 22069588) is [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate.
What is the SMILES notation for [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate?
The canonical SMILES for [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate is CC(C)c1ccc(OOC(=O)CCCCCC(C)(C)C)c(OOC(=O)CCCCCC(C)(C)C)c1C(C)C.
What is the InChIKey of [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate?
The InChIKey is YOXYDDHVYSDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O6/c1-23(2)25-19-20-26(35-36-27(33)17-13-11-15-21-31(5,6)7)30(29(25)24(3)4)38-37-28(34)18-14-12-16-22-32(8,9)10/h19-20,23-24H,11-18,21-22H2,1-10H3.
What are the key properties of [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate?
[2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate has a molecular weight of 534.78 g/mol, XLogP of 9.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7,7-dimethyloctanoylperoxy)-3,4-di(propan-2-yl)phenyl] 7,7-dimethyloctaneperoxoate is sourced from PubChem (CID 22069588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).