2-ethylhexyl 2-nonylbenzenecarboperoxoate

C24H40O3 — CID 91226598

IUPAC2-ethylhexyl 2-nonylbenzenecarboperoxoate
SMILESCCCCCCCCCc1ccccc1C(=O)OOCC(CC)CCCC
InChIInChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-17-22-18-14-15-19-23(22)24(25)27-26-20-21(6-3)16-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKeyGKBQAZMKBOJPRO-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.28
Rot. Bonds16

About 2-ethylhexyl 2-nonylbenzenecarboperoxoate

2-ethylhexyl 2-nonylbenzenecarboperoxoate (PubChem CID 91226598) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 2-ethylhexyl 2-nonylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-ethylhexyl 2-nonylbenzenecarboperoxoate
PubChem CID91226598
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name2-ethylhexyl 2-nonylbenzenecarboperoxoate
SMILESCCCCCCCCCc1ccccc1C(=O)OOCC(CC)CCCC
InChIInChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-17-22-18-14-15-19-23(22)24(25)27-26-20-21(6-3)16-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKeyGKBQAZMKBOJPRO-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
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-docosylbenzenecarboperoxoic acid
CID 90868590
ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
CID 57085110
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-methylbutan-2-yl 2-octylbenzenecarboperoxoate
CID 90919672
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-octylbenzamide
CID 11148995
CID 159889030
CID 159889030
2-dodecylbenzenecarbothioic S-acid
CID 19748613

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-nonylbenzenecarboperoxoate?
The IUPAC name of 2-ethylhexyl 2-nonylbenzenecarboperoxoate (CID 91226598) is 2-ethylhexyl 2-nonylbenzenecarboperoxoate.
What is the SMILES notation for 2-ethylhexyl 2-nonylbenzenecarboperoxoate?
The canonical SMILES for 2-ethylhexyl 2-nonylbenzenecarboperoxoate is CCCCCCCCCc1ccccc1C(=O)OOCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 2-nonylbenzenecarboperoxoate?
The InChIKey is GKBQAZMKBOJPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-4-7-9-10-11-12-13-17-22-18-14-15-19-23(22)24(25)27-26-20-21(6-3)16-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-nonylbenzenecarboperoxoate?
2-ethylhexyl 2-nonylbenzenecarboperoxoate has a molecular weight of 376.58 g/mol, XLogP of 7.28, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-nonylbenzenecarboperoxoate is sourced from PubChem (CID 91226598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).