2-propylhexadecanenitrile

C19H37N — CID 54538320

IUPAC2-propylhexadecanenitrile
SMILESCCCCCCCCCCCCCCC(C#N)CCC
InChIInChI=1S/C19H37N/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(18-20)16-4-2/h19H,3-17H2,1-2H3
InChIKeyCQXZIZNMFKZNEL-UHFFFAOYSA-N
MW279.51 g/mol
LogP7.02
Rot. Bonds15

About 2-propylhexadecanenitrile

2-propylhexadecanenitrile (PubChem CID 54538320) has the molecular formula C19H37N and a molecular weight of 279.51 g/mol. Its IUPAC name is 2-propylhexadecanenitrile.

Molecular Properties

Compound Name2-propylhexadecanenitrile
PubChem CID54538320
Molecular FormulaC19H37N
Molecular Weight279.51 g/mol
Exact Mass279.29
IUPAC Name2-propylhexadecanenitrile
SMILESCCCCCCCCCCCCCCC(C#N)CCC
InChIInChI=1S/C19H37N/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(18-20)16-4-2/h19H,3-17H2,1-2H3
InChIKeyCQXZIZNMFKZNEL-UHFFFAOYSA-N
XLogP7.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.51
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-propylhexadecanenitrile 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

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-(hydroxymethyl)undecanenitrile
CID 63215515
2-butylheptanedinitrile
CID 175152726
4-ethynyldodecane
CID 15570330
4-cyanoundecanamide
CID 71433018
2-propyldec-7-enenitrile
CID 123847297
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

Frequently Asked Questions

What is the IUPAC name of 2-propylhexadecanenitrile?
The IUPAC name of 2-propylhexadecanenitrile (CID 54538320) is 2-propylhexadecanenitrile.
What is the SMILES notation for 2-propylhexadecanenitrile?
The canonical SMILES for 2-propylhexadecanenitrile is CCCCCCCCCCCCCCC(C#N)CCC.
What is the InChIKey of 2-propylhexadecanenitrile?
The InChIKey is CQXZIZNMFKZNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-19(18-20)16-4-2/h19H,3-17H2,1-2H3.
What are the key properties of 2-propylhexadecanenitrile?
2-propylhexadecanenitrile has a molecular weight of 279.51 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexadecanenitrile is sourced from PubChem (CID 54538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).