2-(3-methylbut-3-enoxy)butanenitrile

C9H15NO — CID 114470223

IUPAC2-(3-methylbut-3-enoxy)butanenitrile
SMILESC=C(C)CCOC(C#N)CC
InChIInChI=1S/C9H15NO/c1-4-9(7-10)11-6-5-8(2)3/h9H,2,4-6H2,1,3H3
InChIKeyGZKFXCYYZWLLKZ-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.27
Rot. Bonds5

About 2-(3-methylbut-3-enoxy)butanenitrile

2-(3-methylbut-3-enoxy)butanenitrile (PubChem CID 114470223) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-(3-methylbut-3-enoxy)butanenitrile.

Molecular Properties

Compound Name2-(3-methylbut-3-enoxy)butanenitrile
PubChem CID114470223
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-(3-methylbut-3-enoxy)butanenitrile
SMILESC=C(C)CCOC(C#N)CC
InChIInChI=1S/C9H15NO/c1-4-9(7-10)11-6-5-8(2)3/h9H,2,4-6H2,1,3H3
InChIKeyGZKFXCYYZWLLKZ-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methylbut-3-enoxy)butanenitrile 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

2-[2-(methylamino)ethoxy]butanenitrile
CID 62335687
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498
2-(2-hydroxyethoxy)pentanenitrile
CID 103375829
2-(3-methylbut-3-enoxy)hexanoic acid
CID 114469942
(2R)-2-(1-cyanopropoxy)propanoic acid
CID 104875341
N-methyl-2-(3-methylbut-3-enoxy)propan-1-amine
CID 114470646
2-(2-ethoxyethoxy)-4-methylpentanenitrile
CID 10997736
methyl (2S)-2-(3-methylbut-3-enoxy)propanoate
CID 103338255
N-ethyl-2-(3-methylbut-3-enoxy)-2-phenylethanamine
CID 114470791
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
2-(2-hydroxyethoxy)-5-methylsulfanylpentanenitrile
CID 103375989
2-(2-ethoxyethoxy)octanenitrile
CID 121008530

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-3-enoxy)butanenitrile?
The IUPAC name of 2-(3-methylbut-3-enoxy)butanenitrile (CID 114470223) is 2-(3-methylbut-3-enoxy)butanenitrile.
What is the SMILES notation for 2-(3-methylbut-3-enoxy)butanenitrile?
The canonical SMILES for 2-(3-methylbut-3-enoxy)butanenitrile is C=C(C)CCOC(C#N)CC.
What is the InChIKey of 2-(3-methylbut-3-enoxy)butanenitrile?
The InChIKey is GZKFXCYYZWLLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-9(7-10)11-6-5-8(2)3/h9H,2,4-6H2,1,3H3.
What are the key properties of 2-(3-methylbut-3-enoxy)butanenitrile?
2-(3-methylbut-3-enoxy)butanenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-enoxy)butanenitrile is sourced from PubChem (CID 114470223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).