2-(octadecyliminomethyl)-5-undecoxyphenol

C36H65NO2 — CID 136694989

IUPAC2-(octadecyliminomethyl)-5-undecoxyphenol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCC)cc1O
InChIInChI=1S/C36H65NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-37-33-34-28-29-35(32-36(34)38)39-31-27-25-23-21-12-10-8-6-4-2/h28-29,32-33,38H,3-27,30-31H2,1-2H3/b37-33+
InChIKeyGVGXTKQXOZSELQ-LAWMERGMSA-N
MW543.92 g/mol
LogP11.98
Rot. Bonds29

About 2-(octadecyliminomethyl)-5-undecoxyphenol

2-(octadecyliminomethyl)-5-undecoxyphenol (PubChem CID 136694989) has the molecular formula C36H65NO2 and a molecular weight of 543.92 g/mol. Its IUPAC name is 2-(octadecyliminomethyl)-5-undecoxyphenol.

Molecular Properties

Compound Name2-(octadecyliminomethyl)-5-undecoxyphenol
PubChem CID136694989
Molecular FormulaC36H65NO2
Molecular Weight543.92 g/mol
Exact Mass543.50
IUPAC Name2-(octadecyliminomethyl)-5-undecoxyphenol
SMILESCCCCCCCCCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCC)cc1O
InChIInChI=1S/C36H65NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-37-33-34-28-29-35(32-36(34)38)39-31-27-25-23-21-12-10-8-6-4-2/h28-29,32-33,38H,3-27,30-31H2,1-2H3/b37-33+
InChIKeyGVGXTKQXOZSELQ-LAWMERGMSA-N
XLogP11.98
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235
5-hexoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136798789
5-dodecoxy-2-(3-hydroxypropyliminomethyl)phenol
CID 136701680
5-hexadecoxy-2-(2-hydroxyethyliminomethyl)phenol
CID 136863779
2-[2-[bis[2-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]ethyl]amino]ethyliminomethyl]-5-dodecoxyphenol
CID 136857743
4-[4-[10-[4-(decyliminomethyl)-3-hydroxyphenoxy]decoxy]phenyl]benzonitrile
CID 136746193
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
5-hexoxy-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 136808055
5-dodecoxy-2-(2-phenylethyliminomethyl)phenol
CID 139071672
[4-(heptyliminomethyl)-3-hydroxyphenyl] 4-decoxybenzoate
CID 136721038

Frequently Asked Questions

What is the IUPAC name of 2-(octadecyliminomethyl)-5-undecoxyphenol?
The IUPAC name of 2-(octadecyliminomethyl)-5-undecoxyphenol (CID 136694989) is 2-(octadecyliminomethyl)-5-undecoxyphenol.
What is the SMILES notation for 2-(octadecyliminomethyl)-5-undecoxyphenol?
The canonical SMILES for 2-(octadecyliminomethyl)-5-undecoxyphenol is CCCCCCCCCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCC)cc1O.
What is the InChIKey of 2-(octadecyliminomethyl)-5-undecoxyphenol?
The InChIKey is GVGXTKQXOZSELQ-LAWMERGMSA-N. The full InChI is InChI=1S/C36H65NO2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30-37-33-34-28-29-35(32-36(34)38)39-31-27-25-23-21-12-10-8-6-4-2/h28-29,32-33,38H,3-27,30-31H2,1-2H3/b37-33+.
What are the key properties of 2-(octadecyliminomethyl)-5-undecoxyphenol?
2-(octadecyliminomethyl)-5-undecoxyphenol has a molecular weight of 543.92 g/mol, XLogP of 11.98, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadecyliminomethyl)-5-undecoxyphenol is sourced from PubChem (CID 136694989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).