4-(2-methylbut-3-en-2-yloxy)butanenitrile

C9H15NO — CID 174641186

IUPAC4-(2-methylbut-3-en-2-yloxy)butanenitrile
SMILESC=CC(C)(C)OCCCC#N
InChIInChI=1S/C9H15NO/c1-4-9(2,3)11-8-6-5-7-10/h4H,1,5-6,8H2,2-3H3
InChIKeyDKSSIJBSBWJZNU-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.27
Rot. Bonds5

About 4-(2-methylbut-3-en-2-yloxy)butanenitrile

4-(2-methylbut-3-en-2-yloxy)butanenitrile (PubChem CID 174641186) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-(2-methylbut-3-en-2-yloxy)butanenitrile.

Molecular Properties

Compound Name4-(2-methylbut-3-en-2-yloxy)butanenitrile
PubChem CID174641186
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-(2-methylbut-3-en-2-yloxy)butanenitrile
SMILESC=CC(C)(C)OCCCC#N
InChIInChI=1S/C9H15NO/c1-4-9(2,3)11-8-6-5-7-10/h4H,1,5-6,8H2,2-3H3
InChIKeyDKSSIJBSBWJZNU-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-en-2-yloxy)butanenitrile?
The IUPAC name of 4-(2-methylbut-3-en-2-yloxy)butanenitrile (CID 174641186) is 4-(2-methylbut-3-en-2-yloxy)butanenitrile.
What is the SMILES notation for 4-(2-methylbut-3-en-2-yloxy)butanenitrile?
The canonical SMILES for 4-(2-methylbut-3-en-2-yloxy)butanenitrile is C=CC(C)(C)OCCCC#N.
What is the InChIKey of 4-(2-methylbut-3-en-2-yloxy)butanenitrile?
The InChIKey is DKSSIJBSBWJZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-9(2,3)11-8-6-5-7-10/h4H,1,5-6,8H2,2-3H3.
What are the key properties of 4-(2-methylbut-3-en-2-yloxy)butanenitrile?
4-(2-methylbut-3-en-2-yloxy)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 4-(2-methylbut-3-en-2-yloxy)butanenitrile is sourced from PubChem (CID 174641186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).