2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile

C13H21N — CID 549710

IUPAC2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
SMILESCC(C)=CCC(C)(C#N)CC=C(C)C
InChIInChI=1S/C13H21N/c1-11(2)6-8-13(5,10-14)9-7-12(3)4/h6-7H,8-9H2,1-5H3
InChIKeyURTASEATTPRTMJ-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.23
Rot. Bonds4

About 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile

2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile (PubChem CID 549710) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile.

Molecular Properties

Compound Name2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
PubChem CID549710
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile
SMILESCC(C)=CCC(C)(C#N)CC=C(C)C
InChIInChI=1S/C13H21N/c1-11(2)6-8-13(5,10-14)9-7-12(3)4/h6-7H,8-9H2,1-5H3
InChIKeyURTASEATTPRTMJ-UHFFFAOYSA-N
XLogP4.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The IUPAC name of 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile (CID 549710) is 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile.
What is the SMILES notation for 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The canonical SMILES for 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile is CC(C)=CCC(C)(C#N)CC=C(C)C.
What is the InChIKey of 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
The InChIKey is URTASEATTPRTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-11(2)6-8-13(5,10-14)9-7-12(3)4/h6-7H,8-9H2,1-5H3.
What are the key properties of 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile?
2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-(3-methylbut-2-enyl)hex-4-enenitrile is sourced from PubChem (CID 549710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).