2,2-dioctylpropanedinitrile

C19H34N2 — CID 71366219

IUPAC2,2-dioctylpropanedinitrile
SMILESCCCCCCCCC(C#N)(C#N)CCCCCCCC
InChIInChI=1S/C19H34N2/c1-3-5-7-9-11-13-15-19(17-20,18-21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyPSCIKDBEWUDMKK-UHFFFAOYSA-N
MW290.50 g/mol
LogP6.52
Rot. Bonds14

About 2,2-dioctylpropanedinitrile

2,2-dioctylpropanedinitrile (PubChem CID 71366219) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 2,2-dioctylpropanedinitrile.

Molecular Properties

Compound Name2,2-dioctylpropanedinitrile
PubChem CID71366219
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name2,2-dioctylpropanedinitrile
SMILESCCCCCCCCC(C#N)(C#N)CCCCCCCC
InChIInChI=1S/C19H34N2/c1-3-5-7-9-11-13-15-19(17-20,18-21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyPSCIKDBEWUDMKK-UHFFFAOYSA-N
XLogP6.52
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-pentylheptanenitrile
CID 39542
2,3-Dimethyl-2,3-bis(2-methylpropyl)butanedinitrile
CID 15834352
Nsc99238
CID 264238
2,7-Dimethyl-2,7-octanedicarbonitrile
CID 264244
Tetraisobutylsucccinonitrile
CID 145088
2-Octyldecanenitrile
CID 12243326
2-Butyl-2-propylhexanenitrile
CID 12754191
2,2-Dimethylnonanenitrile
CID 65377636
2-Ethyl-2-methylheptanenitrile
CID 65379114
3-(1-Methylcyclohexyl)propanenitrile
CID 89162564
3-Butyl-3-propylnonanenitrile
CID 243261
2-Ethyl-2-isopentylmalononitrile
CID 3029224

Frequently Asked Questions

What is the IUPAC name of 2,2-dioctylpropanedinitrile?
The IUPAC name of 2,2-dioctylpropanedinitrile (CID 71366219) is 2,2-dioctylpropanedinitrile.
What is the SMILES notation for 2,2-dioctylpropanedinitrile?
The canonical SMILES for 2,2-dioctylpropanedinitrile is CCCCCCCCC(C#N)(C#N)CCCCCCCC.
What is the InChIKey of 2,2-dioctylpropanedinitrile?
The InChIKey is PSCIKDBEWUDMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-5-7-9-11-13-15-19(17-20,18-21)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 2,2-dioctylpropanedinitrile?
2,2-dioctylpropanedinitrile has a molecular weight of 290.50 g/mol, XLogP of 6.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioctylpropanedinitrile is sourced from PubChem (CID 71366219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).