2-hydroxy-2,6-dimethylhept-5-enenitrile

C9H15NO — CID 3841307

IUPAC2-hydroxy-2,6-dimethylhept-5-enenitrile
SMILESCC(C)=CCCC(C)(O)C#N
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,11)7-10/h5,11H,4,6H2,1-3H3
InChIKeyFROHVQGVFUDCRI-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.01
Rot. Bonds3

About 2-hydroxy-2,6-dimethylhept-5-enenitrile

2-hydroxy-2,6-dimethylhept-5-enenitrile (PubChem CID 3841307) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-hydroxy-2,6-dimethylhept-5-enenitrile.

Molecular Properties

Compound Name2-hydroxy-2,6-dimethylhept-5-enenitrile
PubChem CID3841307
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-hydroxy-2,6-dimethylhept-5-enenitrile
SMILESCC(C)=CCCC(C)(O)C#N
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,11)7-10/h5,11H,4,6H2,1-3H3
InChIKeyFROHVQGVFUDCRI-UHFFFAOYSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2,6-dimethylhept-5-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-hydroxy-2,6-dimethylhept-5-enenitrile?
The IUPAC name of 2-hydroxy-2,6-dimethylhept-5-enenitrile (CID 3841307) is 2-hydroxy-2,6-dimethylhept-5-enenitrile.
What is the SMILES notation for 2-hydroxy-2,6-dimethylhept-5-enenitrile?
The canonical SMILES for 2-hydroxy-2,6-dimethylhept-5-enenitrile is CC(C)=CCCC(C)(O)C#N.
What is the InChIKey of 2-hydroxy-2,6-dimethylhept-5-enenitrile?
The InChIKey is FROHVQGVFUDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,11)7-10/h5,11H,4,6H2,1-3H3.
What are the key properties of 2-hydroxy-2,6-dimethylhept-5-enenitrile?
2-hydroxy-2,6-dimethylhept-5-enenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,6-dimethylhept-5-enenitrile is sourced from PubChem (CID 3841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).