(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile

C7H11NO2 — CID 130921838

IUPAC(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
SMILESC[C@](O)(C=O)CCCC#N
InChIInChI=1S/C7H11NO2/c1-7(10,6-9)4-2-3-5-8/h6,10H,2-4H2,1H3/t7-/m1/s1
InChIKeyJYLIYUGTZBGVLL-SSDOTTSWSA-N
MW141.17 g/mol
LogP0.63
Rot. Bonds4

About (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile

(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile (PubChem CID 130921838) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile.

Molecular Properties

Compound Name(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
PubChem CID130921838
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile
SMILESC[C@](O)(C=O)CCCC#N
InChIInChI=1S/C7H11NO2/c1-7(10,6-9)4-2-3-5-8/h6,10H,2-4H2,1H3/t7-/m1/s1
InChIKeyJYLIYUGTZBGVLL-SSDOTTSWSA-N
XLogP0.63
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-methylhexanenitrile
CID 19885706
2-hydroxy-2-methylundecanal
CID 66038378
2-hydroxy-2-methylpentanedinitrile
CID 23346026
2-cyanoethyl 5-cyano-2,2-dimethylpentanoate
CID 88550008
bis(5-cyano-2-methylpentan-2-yl) hexanedioate
CID 88549820
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
5-hydroxy-6-methyl-5-propyloctanenitrile
CID 139781343
ethyl 2-(3-cyanopropylsulfanyl)-2-methylpropanoate
CID 82531210
(E)-5,7,7-trimethyloct-5-enenitrile
CID 88719075
4,4-dimethylpentanenitrile
CID 12656145
4-(cyanomethylamino)butanenitrile
CID 91395805
2-(tert-butyldiazenyl)-2-(3-cyanopropyl)butanedioic acid
CID 86595156

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile?
The IUPAC name of (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile (CID 130921838) is (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile.
What is the SMILES notation for (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile?
The canonical SMILES for (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile is C[C@](O)(C=O)CCCC#N.
What is the InChIKey of (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile?
The InChIKey is JYLIYUGTZBGVLL-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(10,6-9)4-2-3-5-8/h6,10H,2-4H2,1H3/t7-/m1/s1.
What are the key properties of (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile?
(5R)-5-hydroxy-5-methyl-6-oxohexanenitrile has a molecular weight of 141.17 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-5-methyl-6-oxohexanenitrile is sourced from PubChem (CID 130921838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).