4-acetylhex-4-enenitrile

C8H11NO — CID 71435174

IUPAC4-acetylhex-4-enenitrile
SMILESCC=C(CCC#N)C(C)=O
InChIInChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3
InChIKeyMMMGEAKMJLWRFU-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds3

About 4-acetylhex-4-enenitrile

4-acetylhex-4-enenitrile (PubChem CID 71435174) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 4-acetylhex-4-enenitrile.

Molecular Properties

Compound Name4-acetylhex-4-enenitrile
PubChem CID71435174
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name4-acetylhex-4-enenitrile
SMILESCC=C(CCC#N)C(C)=O
InChIInChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3
InChIKeyMMMGEAKMJLWRFU-UHFFFAOYSA-N
XLogP1.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylhex-4-enenitrile?
The IUPAC name of 4-acetylhex-4-enenitrile (CID 71435174) is 4-acetylhex-4-enenitrile.
What is the SMILES notation for 4-acetylhex-4-enenitrile?
The canonical SMILES for 4-acetylhex-4-enenitrile is CC=C(CCC#N)C(C)=O.
What is the InChIKey of 4-acetylhex-4-enenitrile?
The InChIKey is MMMGEAKMJLWRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3.
What are the key properties of 4-acetylhex-4-enenitrile?
4-acetylhex-4-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylhex-4-enenitrile is sourced from PubChem (CID 71435174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).