octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate

C25H40O6 — CID 162355724

IUPACoctanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate
SMILESCCCCCCCC(=O)OOOOC(=O)C(CCCCCC)c1ccccc1C(C)C
InChIInChI=1S/C25H40O6/c1-5-7-9-11-13-19-24(26)28-30-31-29-25(27)23(18-12-10-8-6-2)22-17-15-14-16-21(22)20(3)4/h14-17,20,23H,5-13,18-19H2,1-4H3
InChIKeySKHZUESMRZADPG-UHFFFAOYSA-N
MW436.59 g/mol
LogP7.09
Rot. Bonds17

About octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate

octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate (PubChem CID 162355724) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate.

Molecular Properties

Compound Nameoctanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate
PubChem CID162355724
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Nameoctanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate
SMILESCCCCCCCC(=O)OOOOC(=O)C(CCCCCC)c1ccccc1C(C)C
InChIInChI=1S/C25H40O6/c1-5-7-9-11-13-19-24(26)28-30-31-29-25(27)23(18-12-10-8-6-2)22-17-15-14-16-21(22)20(3)4/h14-17,20,23H,5-13,18-19H2,1-4H3
InChIKeySKHZUESMRZADPG-UHFFFAOYSA-N
XLogP7.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 57.09
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

7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
undecanoyloxy undecaneperoxoate
CID 88844001
CID 21267009
CID 21267009
1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
2-phenylhexadecanoyl 2-phenylhexadecanoate
CID 89240017
5-phenylhexyl hexanoate
CID 101292580
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
2-(3-phenoxyphenyl)heptanoyloxy 2-(3-phenoxyphenyl)heptaneperoxoate
CID 88828312
propan-2-yl 2-phenylheptanoate
CID 11075819
2-(2-aminophenyl)octanamide
CID 141183798
butyl 2-phenyltetradecanoate
CID 70564720
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441

Frequently Asked Questions

What is the IUPAC name of octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate?
The IUPAC name of octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate (CID 162355724) is octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate.
What is the SMILES notation for octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate?
The canonical SMILES for octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate is CCCCCCCC(=O)OOOOC(=O)C(CCCCCC)c1ccccc1C(C)C.
What is the InChIKey of octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate?
The InChIKey is SKHZUESMRZADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6/c1-5-7-9-11-13-19-24(26)28-30-31-29-25(27)23(18-12-10-8-6-2)22-17-15-14-16-21(22)20(3)4/h14-17,20,23H,5-13,18-19H2,1-4H3.
What are the key properties of octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate?
octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate has a molecular weight of 436.59 g/mol, XLogP of 7.09, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octanoylperoxy 2-(2-propan-2-ylphenyl)octaneperoxoate is sourced from PubChem (CID 162355724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).