20-oxoicosanenitrile

C20H37NO — CID 54108861

IUPAC20-oxoicosanenitrile
SMILESN#CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C20H37NO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h20H,1-18H2
InChIKeySTRYFHKEYSIYTH-UHFFFAOYSA-N
MW307.52 g/mol
LogP6.73
Rot. Bonds18

About 20-oxoicosanenitrile

20-oxoicosanenitrile (PubChem CID 54108861) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 20-oxoicosanenitrile.

Molecular Properties

Compound Name20-oxoicosanenitrile
PubChem CID54108861
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name20-oxoicosanenitrile
SMILESN#CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C20H37NO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h20H,1-18H2
InChIKeySTRYFHKEYSIYTH-UHFFFAOYSA-N
XLogP6.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-oxoicosanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicosanedinitrile
CID 87345062
pentadecanedial
CID 22887412
oct-7-enenitrile
CID 10909562
(8E,10E)-12-oxododeca-8,10-dienenitrile
CID 87790760
(E)-tridec-11-enenitrile
CID 101282243
methane;4-tris(ethenyl)silylbutanal;4-tris(ethenyl)silylbutanenitrile;hydrate
CID 158540025
cyanamide;pentanedial
CID 174727970
(E)-dec-7-enenitrile
CID 88850471
(E)-dodec-8-enenitrile
CID 101282237
octadec-6-enenitrile
CID 54098739
octadec-6-ynal
CID 87656650
prop-2-enoic acid;undec-10-enenitrile
CID 118123784

Frequently Asked Questions

What is the IUPAC name of 20-oxoicosanenitrile?
The IUPAC name of 20-oxoicosanenitrile (CID 54108861) is 20-oxoicosanenitrile.
What is the SMILES notation for 20-oxoicosanenitrile?
The canonical SMILES for 20-oxoicosanenitrile is N#CCCCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of 20-oxoicosanenitrile?
The InChIKey is STRYFHKEYSIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22/h20H,1-18H2.
What are the key properties of 20-oxoicosanenitrile?
20-oxoicosanenitrile has a molecular weight of 307.52 g/mol, XLogP of 6.73, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-oxoicosanenitrile is sourced from PubChem (CID 54108861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).