2-octyldodecanenitrile

C20H39N — CID 87721815

IUPAC2-octyldodecanenitrile
SMILESCCCCCCCCCCC(C#N)CCCCCCCC
InChIInChI=1S/C20H39N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20H,3-18H2,1-2H3
InChIKeyBCERVJJPOCTMES-UHFFFAOYSA-N
MW293.54 g/mol
LogP7.41
Rot. Bonds16

About 2-octyldodecanenitrile

2-octyldodecanenitrile (PubChem CID 87721815) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is 2-octyldodecanenitrile.

Molecular Properties

Compound Name2-octyldodecanenitrile
PubChem CID87721815
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC Name2-octyldodecanenitrile
SMILESCCCCCCCCCCC(C#N)CCCCCCCC
InChIInChI=1S/C20H39N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20H,3-18H2,1-2H3
InChIKeyBCERVJJPOCTMES-UHFFFAOYSA-N
XLogP7.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 57.41
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-(hydroxymethyl)undecanenitrile
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4-cyanoundecanamide
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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-octyldodecanenitrile?
The IUPAC name of 2-octyldodecanenitrile (CID 87721815) is 2-octyldodecanenitrile.
What is the SMILES notation for 2-octyldodecanenitrile?
The canonical SMILES for 2-octyldodecanenitrile is CCCCCCCCCCC(C#N)CCCCCCCC.
What is the InChIKey of 2-octyldodecanenitrile?
The InChIKey is BCERVJJPOCTMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20H,3-18H2,1-2H3.
What are the key properties of 2-octyldodecanenitrile?
2-octyldodecanenitrile has a molecular weight of 293.54 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecanenitrile is sourced from PubChem (CID 87721815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).