2-octadecylicosanenitrile

C38H75N — CID 89491101

IUPAC2-octadecylicosanenitrile
SMILESCCCCCCCCCCCCCCCCCCC(C#N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-36H2,1-2H3
InChIKeyIQPWUICKRXBJCL-UHFFFAOYSA-N
MW546.03 g/mol
LogP14.43
Rot. Bonds34

About 2-octadecylicosanenitrile

2-octadecylicosanenitrile (PubChem CID 89491101) has the molecular formula C38H75N and a molecular weight of 546.03 g/mol. Its IUPAC name is 2-octadecylicosanenitrile.

Molecular Properties

Compound Name2-octadecylicosanenitrile
PubChem CID89491101
Molecular FormulaC38H75N
Molecular Weight546.03 g/mol
Exact Mass545.59
IUPAC Name2-octadecylicosanenitrile
SMILESCCCCCCCCCCCCCCCCCCC(C#N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-36H2,1-2H3
InChIKeyIQPWUICKRXBJCL-UHFFFAOYSA-N
XLogP14.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.03
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-propylhexadecanenitrile
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2-(hydroxymethyl)undecanenitrile
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2-butylheptanedinitrile
CID 175152726
4-cyanoundecanamide
CID 71433018
2-[3-(2,2-dimethylpropylamino)propyl]octanenitrile
CID 87865835
2-oct-2-enyldodecanenitrile
CID 54070716
2-(trimethylsilyloxymethyl)octanenitrile
CID 15064377
5-cyclopropyl-2-pentyldecanenitrile
CID 67872416
10-cyano-N-[6-(10-cyanooctadecanoylamino)hexyl]octadecanamide
CID 87578071
2-(chloromethyl)hexanenitrile
CID 63215232
2-(pyrrol-1-ylmethyl)heptanenitrile
CID 67854360

Frequently Asked Questions

What is the IUPAC name of 2-octadecylicosanenitrile?
The IUPAC name of 2-octadecylicosanenitrile (CID 89491101) is 2-octadecylicosanenitrile.
What is the SMILES notation for 2-octadecylicosanenitrile?
The canonical SMILES for 2-octadecylicosanenitrile is CCCCCCCCCCCCCCCCCCC(C#N)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-octadecylicosanenitrile?
The InChIKey is IQPWUICKRXBJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-36H2,1-2H3.
What are the key properties of 2-octadecylicosanenitrile?
2-octadecylicosanenitrile has a molecular weight of 546.03 g/mol, XLogP of 14.43, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylicosanenitrile is sourced from PubChem (CID 89491101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).