2-docosylbenzenecarboperoxoic acid

C29H50O3 — CID 90868590

IUPAC2-docosylbenzenecarboperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1C(=O)OO
InChIInChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)29(30)32-31/h22-23,25-26,31H,2-21,24H2,1H3
InChIKeyXSVHUZYIEVBQNN-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.68
Rot. Bonds22

About 2-docosylbenzenecarboperoxoic acid

2-docosylbenzenecarboperoxoic acid (PubChem CID 90868590) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-docosylbenzenecarboperoxoic acid.

Molecular Properties

Compound Name2-docosylbenzenecarboperoxoic acid
PubChem CID90868590
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name2-docosylbenzenecarboperoxoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCc1ccccc1C(=O)OO
InChIInChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)29(30)32-31/h22-23,25-26,31H,2-21,24H2,1H3
InChIKeyXSVHUZYIEVBQNN-UHFFFAOYSA-N
XLogP9.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-octylbenzamide
CID 11148995
2-dodecylbenzenecarbothioic S-acid
CID 19748613
azane;2-octylbenzoic acid
CID 70171834
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
CID 159889030
CID 159889030
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
1-(2-octadecylphenyl)butan-1-one
CID 174561443
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
CID 90919672
bis[(2-nonylphenyl)methyl] benzene-1,2-dicarboxylate
CID 66626285
octyl 2-propylbenzoate
CID 20558589

Frequently Asked Questions

What is the IUPAC name of 2-docosylbenzenecarboperoxoic acid?
The IUPAC name of 2-docosylbenzenecarboperoxoic acid (CID 90868590) is 2-docosylbenzenecarboperoxoic acid.
What is the SMILES notation for 2-docosylbenzenecarboperoxoic acid?
The canonical SMILES for 2-docosylbenzenecarboperoxoic acid is CCCCCCCCCCCCCCCCCCCCCCc1ccccc1C(=O)OO.
What is the InChIKey of 2-docosylbenzenecarboperoxoic acid?
The InChIKey is XSVHUZYIEVBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-25-22-23-26-28(27)29(30)32-31/h22-23,25-26,31H,2-21,24H2,1H3.
What are the key properties of 2-docosylbenzenecarboperoxoic acid?
2-docosylbenzenecarboperoxoic acid has a molecular weight of 446.72 g/mol, XLogP of 9.68, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-docosylbenzenecarboperoxoic acid is sourced from PubChem (CID 90868590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).