(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile

C9H15NO — CID 89419040

IUPAC(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
SMILESCC[C@@H](C#N)C/C=C(\C)CO
InChIInChI=1S/C9H15NO/c1-3-9(6-10)5-4-8(2)7-11/h4,9,11H,3,5,7H2,1-2H3/b8-4+/t9-/m1/s1
InChIKeyNIMJMGOZDRRBAL-VGANXODHSA-N
MW153.22 g/mol
LogP1.86
Rot. Bonds4

About (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile

(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile (PubChem CID 89419040) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile.

Molecular Properties

Compound Name(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
PubChem CID89419040
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
SMILESCC[C@@H](C#N)C/C=C(\C)CO
InChIInChI=1S/C9H15NO/c1-3-9(6-10)5-4-8(2)7-11/h4,9,11H,3,5,7H2,1-2H3/b8-4+/t9-/m1/s1
InChIKeyNIMJMGOZDRRBAL-VGANXODHSA-N
XLogP1.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R)-2-ethyl-6-hydroxy-5-methylhex-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 (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile?
The IUPAC name of (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile (CID 89419040) is (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile.
What is the SMILES notation for (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile?
The canonical SMILES for (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile is CC[C@@H](C#N)C/C=C(\C)CO.
What is the InChIKey of (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile?
The InChIKey is NIMJMGOZDRRBAL-VGANXODHSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-9(6-10)5-4-8(2)7-11/h4,9,11H,3,5,7H2,1-2H3/b8-4+/t9-/m1/s1.
What are the key properties of (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile?
(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile has a molecular weight of 153.22 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile is sourced from PubChem (CID 89419040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).