(E)-2-acetyl-4-methylpent-2-enenitrile

C8H11NO — CID 13227868

IUPAC(E)-2-acetyl-4-methylpent-2-enenitrile
SMILESCC(=O)/C(C#N)=C/C(C)C
InChIInChI=1S/C8H11NO/c1-6(2)4-8(5-9)7(3)10/h4,6H,1-3H3/b8-4+
InChIKeyZDEZCDQCTBURCD-XBXARRHUSA-N
MW137.18 g/mol
LogP1.68
Rot. Bonds2

About (E)-2-acetyl-4-methylpent-2-enenitrile

(E)-2-acetyl-4-methylpent-2-enenitrile (PubChem CID 13227868) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (E)-2-acetyl-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-acetyl-4-methylpent-2-enenitrile
PubChem CID13227868
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(E)-2-acetyl-4-methylpent-2-enenitrile
SMILESCC(=O)/C(C#N)=C/C(C)C
InChIInChI=1S/C8H11NO/c1-6(2)4-8(5-9)7(3)10/h4,6H,1-3H3/b8-4+
InChIKeyZDEZCDQCTBURCD-XBXARRHUSA-N
XLogP1.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-4-methylpent-2-enenitrile?
The IUPAC name of (E)-2-acetyl-4-methylpent-2-enenitrile (CID 13227868) is (E)-2-acetyl-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-acetyl-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-acetyl-4-methylpent-2-enenitrile is CC(=O)/C(C#N)=C/C(C)C.
What is the InChIKey of (E)-2-acetyl-4-methylpent-2-enenitrile?
The InChIKey is ZDEZCDQCTBURCD-XBXARRHUSA-N. The full InChI is InChI=1S/C8H11NO/c1-6(2)4-8(5-9)7(3)10/h4,6H,1-3H3/b8-4+.
What are the key properties of (E)-2-acetyl-4-methylpent-2-enenitrile?
(E)-2-acetyl-4-methylpent-2-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-4-methylpent-2-enenitrile is sourced from PubChem (CID 13227868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).