(E)-4-acetylhex-4-enenitrile

C8H11NO — CID 45085480

IUPAC(E)-4-acetylhex-4-enenitrile
SMILESC/C=C(\CCC#N)C(C)=O
InChIInChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3/b8-3+
InChIKeyMMMGEAKMJLWRFU-FPYGCLRLSA-N
MW137.18 g/mol
LogP1.83
Rot. Bonds3

About (E)-4-acetylhex-4-enenitrile

(E)-4-acetylhex-4-enenitrile (PubChem CID 45085480) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (E)-4-acetylhex-4-enenitrile.

Molecular Properties

Compound Name(E)-4-acetylhex-4-enenitrile
PubChem CID45085480
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(E)-4-acetylhex-4-enenitrile
SMILESC/C=C(\CCC#N)C(C)=O
InChIInChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3/b8-3+
InChIKeyMMMGEAKMJLWRFU-FPYGCLRLSA-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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Related Compounds

3-Oxocyclopent-1-ene-1-carbonitrile
CID 13639781
6-Oxocyclohex-1-enecarbonitrile
CID 11018851
(3E,7E)-3,7-dimethyl-11-oxododeca-3,7-dienenitrile
CID 49797944
1-Cyclopentene-1-carbonitrile, 5-oxo-
CID 11389368
7-Methyl-5-oxooct-6-enenitrile
CID 88726977
7-Oxocycloheptene-1-carbonitrile
CID 10844428
(6E)-5-oxo-6-octenenitrile
CID 11423627
6-(6-Oxocyclohexen-1-yl)hex-5-ynenitrile
CID 11846779
(E)-6-oxonon-7-enenitrile
CID 101091125
4-Oxo-2-propylhex-2-enenitrile
CID 134970629
(E)-4-oxododec-5-enenitrile
CID 134986409
(E)-5-oxonon-7-enenitrile
CID 10103335

Frequently Asked Questions

What is the IUPAC name of (E)-4-acetylhex-4-enenitrile?
The IUPAC name of (E)-4-acetylhex-4-enenitrile (CID 45085480) is (E)-4-acetylhex-4-enenitrile.
What is the SMILES notation for (E)-4-acetylhex-4-enenitrile?
The canonical SMILES for (E)-4-acetylhex-4-enenitrile is C/C=C(\CCC#N)C(C)=O.
What is the InChIKey of (E)-4-acetylhex-4-enenitrile?
The InChIKey is MMMGEAKMJLWRFU-FPYGCLRLSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-8(7(2)10)5-4-6-9/h3H,4-5H2,1-2H3/b8-3+.
What are the key properties of (E)-4-acetylhex-4-enenitrile?
(E)-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 (E)-4-acetylhex-4-enenitrile is sourced from PubChem (CID 45085480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).