icos-1-enylperoxymethylbenzene

C27H46O2 — CID 173446690

IUPACicos-1-enylperoxymethylbenzene
SMILESCCCCCCCCCCCCCCCCCCC=COOCc1ccccc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-29-26-27-23-20-19-21-24-27/h19-25H,2-18,26H2,1H3
InChIKeyHJBOKZOZFFXZGA-UHFFFAOYSA-N
MW402.66 g/mol
LogP9.30
Rot. Bonds21

About icos-1-enylperoxymethylbenzene

icos-1-enylperoxymethylbenzene (PubChem CID 173446690) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is icos-1-enylperoxymethylbenzene.

Molecular Properties

Compound Nameicos-1-enylperoxymethylbenzene
PubChem CID173446690
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Nameicos-1-enylperoxymethylbenzene
SMILESCCCCCCCCCCCCCCCCCCC=COOCc1ccccc1
InChIInChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-29-26-27-23-20-19-21-24-27/h19-25H,2-18,26H2,1H3
InChIKeyHJBOKZOZFFXZGA-UHFFFAOYSA-N
XLogP9.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
nonadec-10-enylbenzene
CID 54264053
dodec-4-enylbenzene
CID 54018856
dodecylperoxymethylbenzene
CID 88509810
[(Z)-heptadec-10-enyl]benzene
CID 175397737
heptadec-4-enylbenzene
CID 173163087
[(E)-oct-2-enyl]benzene
CID 13383320
(2S,3R)-2-[(E)-pentadec-1-enyl]-3-(phenylmethoxymethyl)aziridine
CID 10926798
(E)-N-phenylmethoxyheptan-1-imine
CID 88959136
[(Z)-octadec-9-enyl]-phenylmethoxyphosphinic acid
CID 139947168

Frequently Asked Questions

What is the IUPAC name of icos-1-enylperoxymethylbenzene?
The IUPAC name of icos-1-enylperoxymethylbenzene (CID 173446690) is icos-1-enylperoxymethylbenzene.
What is the SMILES notation for icos-1-enylperoxymethylbenzene?
The canonical SMILES for icos-1-enylperoxymethylbenzene is CCCCCCCCCCCCCCCCCCC=COOCc1ccccc1.
What is the InChIKey of icos-1-enylperoxymethylbenzene?
The InChIKey is HJBOKZOZFFXZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-29-26-27-23-20-19-21-24-27/h19-25H,2-18,26H2,1H3.
What are the key properties of icos-1-enylperoxymethylbenzene?
icos-1-enylperoxymethylbenzene has a molecular weight of 402.66 g/mol, XLogP of 9.30, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icos-1-enylperoxymethylbenzene is sourced from PubChem (CID 173446690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).