6-methyl-5-propan-2-ylhept-4-enenitrile

C11H19N — CID 131881798

IUPAC6-methyl-5-propan-2-ylhept-4-enenitrile
SMILESCC(C)C(=CCCC#N)C(C)C
InChIInChI=1S/C11H19N/c1-9(2)11(10(3)4)7-5-6-8-12/h7,9-10H,5-6H2,1-4H3
InChIKeyCFCLSPIEEXITBT-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.53
Rot. Bonds4

About 6-methyl-5-propan-2-ylhept-4-enenitrile

6-methyl-5-propan-2-ylhept-4-enenitrile (PubChem CID 131881798) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 6-methyl-5-propan-2-ylhept-4-enenitrile.

Molecular Properties

Compound Name6-methyl-5-propan-2-ylhept-4-enenitrile
PubChem CID131881798
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name6-methyl-5-propan-2-ylhept-4-enenitrile
SMILESCC(C)C(=CCCC#N)C(C)C
InChIInChI=1S/C11H19N/c1-9(2)11(10(3)4)7-5-6-8-12/h7,9-10H,5-6H2,1-4H3
InChIKeyCFCLSPIEEXITBT-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-methyl-5-propan-2-ylhept-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 6-methyl-5-propan-2-ylhept-4-enenitrile?
The IUPAC name of 6-methyl-5-propan-2-ylhept-4-enenitrile (CID 131881798) is 6-methyl-5-propan-2-ylhept-4-enenitrile.
What is the SMILES notation for 6-methyl-5-propan-2-ylhept-4-enenitrile?
The canonical SMILES for 6-methyl-5-propan-2-ylhept-4-enenitrile is CC(C)C(=CCCC#N)C(C)C.
What is the InChIKey of 6-methyl-5-propan-2-ylhept-4-enenitrile?
The InChIKey is CFCLSPIEEXITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-9(2)11(10(3)4)7-5-6-8-12/h7,9-10H,5-6H2,1-4H3.
What are the key properties of 6-methyl-5-propan-2-ylhept-4-enenitrile?
6-methyl-5-propan-2-ylhept-4-enenitrile has a molecular weight of 165.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-propan-2-ylhept-4-enenitrile is sourced from PubChem (CID 131881798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).