(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile

C11H19NO — CID 88773351

IUPAC(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
SMILESCCC(C)(O)CCC/C=C(\C)C#N
InChIInChI=1S/C11H19NO/c1-4-11(3,13)8-6-5-7-10(2)9-12/h7,13H,4-6,8H2,1-3H3/b10-7+
InChIKeySBWMKDFZDOHJDH-JXMROGBWSA-N
MW181.28 g/mol
LogP2.79
Rot. Bonds5

About (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile

(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile (PubChem CID 88773351) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile.

Molecular Properties

Compound Name(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
PubChem CID88773351
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile
SMILESCCC(C)(O)CCC/C=C(\C)C#N
InChIInChI=1S/C11H19NO/c1-4-11(3,13)8-6-5-7-10(2)9-12/h7,13H,4-6,8H2,1-3H3/b10-7+
InChIKeySBWMKDFZDOHJDH-JXMROGBWSA-N
XLogP2.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-7-hydroxy-2,7-dimethylnon-2-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)-7-hydroxy-2,7-dimethylnon-2-enenitrile?
The IUPAC name of (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile (CID 88773351) is (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile.
What is the SMILES notation for (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile?
The canonical SMILES for (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile is CCC(C)(O)CCC/C=C(\C)C#N.
What is the InChIKey of (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile?
The InChIKey is SBWMKDFZDOHJDH-JXMROGBWSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-11(3,13)8-6-5-7-10(2)9-12/h7,13H,4-6,8H2,1-3H3/b10-7+.
What are the key properties of (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile?
(E)-7-hydroxy-2,7-dimethylnon-2-enenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-2,7-dimethylnon-2-enenitrile is sourced from PubChem (CID 88773351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).