(2E)-2-(1-ethoxyethylidene)pentanenitrile

C9H15NO — CID 118366776

IUPAC(2E)-2-(1-ethoxyethylidene)pentanenitrile
SMILESCCC/C(C#N)=C(/C)OCC
InChIInChI=1S/C9H15NO/c1-4-6-9(7-10)8(3)11-5-2/h4-6H2,1-3H3/b9-8+
InChIKeyKQCJIGGCBQJRPL-CMDGGOBGSA-N
MW153.22 g/mol
LogP2.62
Rot. Bonds4

About (2E)-2-(1-ethoxyethylidene)pentanenitrile

(2E)-2-(1-ethoxyethylidene)pentanenitrile (PubChem CID 118366776) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (2E)-2-(1-ethoxyethylidene)pentanenitrile.

Molecular Properties

Compound Name(2E)-2-(1-ethoxyethylidene)pentanenitrile
PubChem CID118366776
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(2E)-2-(1-ethoxyethylidene)pentanenitrile
SMILESCCC/C(C#N)=C(/C)OCC
InChIInChI=1S/C9H15NO/c1-4-6-9(7-10)8(3)11-5-2/h4-6H2,1-3H3/b9-8+
InChIKeyKQCJIGGCBQJRPL-CMDGGOBGSA-N
XLogP2.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-ethoxyethylidene)pentanenitrile?
The IUPAC name of (2E)-2-(1-ethoxyethylidene)pentanenitrile (CID 118366776) is (2E)-2-(1-ethoxyethylidene)pentanenitrile.
What is the SMILES notation for (2E)-2-(1-ethoxyethylidene)pentanenitrile?
The canonical SMILES for (2E)-2-(1-ethoxyethylidene)pentanenitrile is CCC/C(C#N)=C(/C)OCC.
What is the InChIKey of (2E)-2-(1-ethoxyethylidene)pentanenitrile?
The InChIKey is KQCJIGGCBQJRPL-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-6-9(7-10)8(3)11-5-2/h4-6H2,1-3H3/b9-8+.
What are the key properties of (2E)-2-(1-ethoxyethylidene)pentanenitrile?
(2E)-2-(1-ethoxyethylidene)pentanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-ethoxyethylidene)pentanenitrile is sourced from PubChem (CID 118366776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).