4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile

C14H15NO2 — CID 161040960

IUPAC4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile
SMILESC=C(OCC(=O)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)14(16)9-17-11(3)13-6-4-12(8-15)5-7-13/h4-7,10H,3,9H2,1-2H3
InChIKeyFOMAOZGBUMZVBU-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.77
Rot. Bonds5

About 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile

4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile (PubChem CID 161040960) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile
PubChem CID161040960
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile
SMILESC=C(OCC(=O)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C14H15NO2/c1-10(2)14(16)9-17-11(3)13-6-4-12(8-15)5-7-13/h4-7,10H,3,9H2,1-2H3
InChIKeyFOMAOZGBUMZVBU-UHFFFAOYSA-N
XLogP2.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
4-[1-(4-hydroxypentan-2-yloxy)ethenyl]benzonitrile
CID 91225756
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
4-(2-bromopropanoyl)benzonitrile
CID 22563379
cyanomethyl 4-cyanobenzoate
CID 147259846
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile?
The IUPAC name of 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile (CID 161040960) is 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile.
What is the SMILES notation for 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile?
The canonical SMILES for 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile is C=C(OCC(=O)C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile?
The InChIKey is FOMAOZGBUMZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(2)14(16)9-17-11(3)13-6-4-12(8-15)5-7-13/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile?
4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methyl-2-oxobutoxy)ethenyl]benzonitrile is sourced from PubChem (CID 161040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).