2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile

C13H18N2 — CID 11074461

IUPAC2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile
SMILESC=C(C(C)(C)C)C(C#N)(C#N)C/C=C/C
InChIInChI=1S/C13H18N2/c1-6-7-8-13(9-14,10-15)11(2)12(3,4)5/h6-7H,2,8H2,1,3-5H3/b7-6+
InChIKeyRZLFMCRMVNQLPA-VOTSOKGWSA-N
MW202.30 g/mol
LogP3.59
Rot. Bonds3

About 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile

2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile (PubChem CID 11074461) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile
PubChem CID11074461
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile
SMILESC=C(C(C)(C)C)C(C#N)(C#N)C/C=C/C
InChIInChI=1S/C13H18N2/c1-6-7-8-13(9-14,10-15)11(2)12(3,4)5/h6-7H,2,8H2,1,3-5H3/b7-6+
InChIKeyRZLFMCRMVNQLPA-VOTSOKGWSA-N
XLogP3.59
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.59
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-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile?
The IUPAC name of 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile (CID 11074461) is 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile.
What is the SMILES notation for 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile?
The canonical SMILES for 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile is C=C(C(C)(C)C)C(C#N)(C#N)C/C=C/C.
What is the InChIKey of 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile?
The InChIKey is RZLFMCRMVNQLPA-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2/c1-6-7-8-13(9-14,10-15)11(2)12(3,4)5/h6-7H,2,8H2,1,3-5H3/b7-6+.
What are the key properties of 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile?
2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile has a molecular weight of 202.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-2-(3,3-dimethylbut-1-en-2-yl)propanedinitrile is sourced from PubChem (CID 11074461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).