2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile

C17H24N2 — CID 137470419

IUPAC2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
SMILESC=CCC(C#N)(CC)CCC(C#N)(CC=C)CC=C
InChIInChI=1S/C17H24N2/c1-5-9-16(8-4,14-18)12-13-17(15-19,10-6-2)11-7-3/h5-7H,1-3,8-13H2,4H3
InChIKeyOOTIDNUIPVBLTM-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.92
Rot. Bonds10

About 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile

2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile (PubChem CID 137470419) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile.

Molecular Properties

Compound Name2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
PubChem CID137470419
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile
SMILESC=CCC(C#N)(CC)CCC(C#N)(CC=C)CC=C
InChIInChI=1S/C17H24N2/c1-5-9-16(8-4,14-18)12-13-17(15-19,10-6-2)11-7-3/h5-7H,1-3,8-13H2,4H3
InChIKeyOOTIDNUIPVBLTM-UHFFFAOYSA-N
XLogP4.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile?
The IUPAC name of 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile (CID 137470419) is 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile.
What is the SMILES notation for 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile?
The canonical SMILES for 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile is C=CCC(C#N)(CC)CCC(C#N)(CC=C)CC=C.
What is the InChIKey of 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile?
The InChIKey is OOTIDNUIPVBLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-5-9-16(8-4,14-18)12-13-17(15-19,10-6-2)11-7-3/h5-7H,1-3,8-13H2,4H3.
What are the key properties of 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile?
2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile has a molecular weight of 256.39 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,5,5-tris(prop-2-enyl)hexanedinitrile is sourced from PubChem (CID 137470419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).