ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate

C17H26O4 — CID 57085110

IUPACethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
SMILESCCCCC(CC)Cc1ccccc1C(=O)OOOCC
InChIInChI=1S/C17H26O4/c1-4-7-10-14(5-2)13-15-11-8-9-12-16(15)17(18)20-21-19-6-3/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyBYSMGLJVHPDNTE-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.49
Rot. Bonds10

About ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate

ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate (PubChem CID 57085110) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate.

Molecular Properties

Compound Nameethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
PubChem CID57085110
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethoxy 2-(2-ethylhexyl)benzenecarboperoxoate
SMILESCCCCC(CC)Cc1ccccc1C(=O)OOOCC
InChIInChI=1S/C17H26O4/c1-4-7-10-14(5-2)13-15-11-8-9-12-16(15)17(18)20-21-19-6-3/h8-9,11-12,14H,4-7,10,13H2,1-3H3
InChIKeyBYSMGLJVHPDNTE-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethylhexyl 2-nonylbenzenecarboperoxoate
CID 91226598
diphenyl 3-(2-ethylhexyl)benzene-1,2-dicarboxylate
CID 22463036
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
CID 159550391
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
2-(2-hexyldecyl)benzenecarbothioyl chloride
CID 139709721
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate?
The IUPAC name of ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate (CID 57085110) is ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate.
What is the SMILES notation for ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate?
The canonical SMILES for ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate is CCCCC(CC)Cc1ccccc1C(=O)OOOCC.
What is the InChIKey of ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate?
The InChIKey is BYSMGLJVHPDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-7-10-14(5-2)13-15-11-8-9-12-16(15)17(18)20-21-19-6-3/h8-9,11-12,14H,4-7,10,13H2,1-3H3.
What are the key properties of ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate?
ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate has a molecular weight of 294.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy 2-(2-ethylhexyl)benzenecarboperoxoate is sourced from PubChem (CID 57085110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).