3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile

C12H18N2O — CID 142227664

IUPAC3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile
SMILESC=C/C=C(\C=C)COC(C)C(C#N)NC
InChIInChI=1S/C12H18N2O/c1-5-7-11(6-2)9-15-10(3)12(8-13)14-4/h5-7,10,12,14H,1-2,9H2,3-4H3/b11-7+
InChIKeyKMVCNCUAMNMZFZ-YRNVUSSQSA-N
MW206.29 g/mol
LogP1.80
Rot. Bonds7

About 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile

3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile (PubChem CID 142227664) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile
PubChem CID142227664
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile
SMILESC=C/C=C(\C=C)COC(C)C(C#N)NC
InChIInChI=1S/C12H18N2O/c1-5-7-11(6-2)9-15-10(3)12(8-13)14-4/h5-7,10,12,14H,1-2,9H2,3-4H3/b11-7+
InChIKeyKMVCNCUAMNMZFZ-YRNVUSSQSA-N
XLogP1.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile?
The IUPAC name of 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile (CID 142227664) is 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile.
What is the SMILES notation for 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile?
The canonical SMILES for 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile is C=C/C=C(\C=C)COC(C)C(C#N)NC.
What is the InChIKey of 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile?
The InChIKey is KMVCNCUAMNMZFZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-7-11(6-2)9-15-10(3)12(8-13)14-4/h5-7,10,12,14H,1-2,9H2,3-4H3/b11-7+.
What are the key properties of 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile?
3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile is sourced from PubChem (CID 142227664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).