5-hydroxy-5-methylhexanenitrile

C7H13NO — CID 19885706

IUPAC5-hydroxy-5-methylhexanenitrile
SMILESCC(C)(O)CCCC#N
InChIInChI=1S/C7H13NO/c1-7(2,9)5-3-4-6-8/h9H,3-5H2,1-2H3
InChIKeyLJGJBRNNHCXBEL-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.45
Rot. Bonds3

About 5-hydroxy-5-methylhexanenitrile

5-hydroxy-5-methylhexanenitrile (PubChem CID 19885706) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-hydroxy-5-methylhexanenitrile.

Molecular Properties

Compound Name5-hydroxy-5-methylhexanenitrile
PubChem CID19885706
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name5-hydroxy-5-methylhexanenitrile
SMILESCC(C)(O)CCCC#N
InChIInChI=1S/C7H13NO/c1-7(2,9)5-3-4-6-8/h9H,3-5H2,1-2H3
InChIKeyLJGJBRNNHCXBEL-UHFFFAOYSA-N
XLogP1.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
CID 130921838
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
5-hydroxy-6-methyl-5-propyloctanenitrile
CID 139781343
4,4-dimethylpentanenitrile
CID 12656145
4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]butanenitrile
CID 63103870
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
7-hydroxy-3,7-dimethyloct-2-enenitrile
CID 88756836
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
2-methylhexan-2-ol;yttrium
CID 58823506
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-methylhexanenitrile?
The IUPAC name of 5-hydroxy-5-methylhexanenitrile (CID 19885706) is 5-hydroxy-5-methylhexanenitrile.
What is the SMILES notation for 5-hydroxy-5-methylhexanenitrile?
The canonical SMILES for 5-hydroxy-5-methylhexanenitrile is CC(C)(O)CCCC#N.
What is the InChIKey of 5-hydroxy-5-methylhexanenitrile?
The InChIKey is LJGJBRNNHCXBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,9)5-3-4-6-8/h9H,3-5H2,1-2H3.
What are the key properties of 5-hydroxy-5-methylhexanenitrile?
5-hydroxy-5-methylhexanenitrile has a molecular weight of 127.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-methylhexanenitrile is sourced from PubChem (CID 19885706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).