1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene

C36H58O4 — CID 175496106

IUPAC1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
SMILESCCCCC(CC)COc1ccc(CCCCOOCCCCc2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H58O4/c1-5-9-15-31(7-3)29-37-35-23-19-33(20-24-35)17-11-13-27-39-40-28-14-12-18-34-21-25-36(26-22-34)38-30-32(8-4)16-10-6-2/h19-26,31-32H,5-18,27-30H2,1-4H3
InChIKeyIHWZTHBUCRVSOY-UHFFFAOYSA-N
MW554.86 g/mol
LogP10.17
Rot. Bonds25

About 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene

1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene (PubChem CID 175496106) has the molecular formula C36H58O4 and a molecular weight of 554.86 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
PubChem CID175496106
Molecular FormulaC36H58O4
Molecular Weight554.86 g/mol
Exact Mass554.43
IUPAC Name1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene
SMILESCCCCC(CC)COc1ccc(CCCCOOCCCCc2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C36H58O4/c1-5-9-15-31(7-3)29-37-35-23-19-33(20-24-35)17-11-13-27-39-40-28-14-12-18-34-21-25-36(26-22-34)38-30-32(8-4)16-10-6-2/h19-26,31-32H,5-18,27-30H2,1-4H3
InChIKeyIHWZTHBUCRVSOY-UHFFFAOYSA-N
XLogP10.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 510.17
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

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
[4-(2-ethylheptoxy)phenyl]methanol
CID 142083933
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
1-hexoxy-4-pentylbenzene
CID 54277450
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
1-[2-ethylhexyl-(4-nonylphenoxy)phosphoryl]oxy-4-nonylbenzene
CID 87276714
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene?
The IUPAC name of 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene (CID 175496106) is 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene.
What is the SMILES notation for 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene?
The canonical SMILES for 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene is CCCCC(CC)COc1ccc(CCCCOOCCCCc2ccc(OCC(CC)CCCC)cc2)cc1.
What is the InChIKey of 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene?
The InChIKey is IHWZTHBUCRVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O4/c1-5-9-15-31(7-3)29-37-35-23-19-33(20-24-35)17-11-13-27-39-40-28-14-12-18-34-21-25-36(26-22-34)38-30-32(8-4)16-10-6-2/h19-26,31-32H,5-18,27-30H2,1-4H3.
What are the key properties of 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene?
1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene has a molecular weight of 554.86 g/mol, XLogP of 10.17, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-4-[4-[4-[4-(2-ethylhexoxy)phenyl]butylperoxy]butyl]benzene is sourced from PubChem (CID 175496106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).