(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile

C13H25NO2 — CID 102525137

IUPAC(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
SMILESCC(C)[C@@H](O)[C@](C)(C#N)C[C@H](O)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h9-11,15-16H,7H2,1-6H3/t10-,11+,13-/m0/s1
InChIKeyURVFLJSFLLYKMP-LOWVWBTDSA-N
MW227.35 g/mol
LogP2.33
Rot. Bonds4

About (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile

(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile (PubChem CID 102525137) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
PubChem CID102525137
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
SMILESCC(C)[C@@H](O)[C@](C)(C#N)C[C@H](O)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h9-11,15-16H,7H2,1-6H3/t10-,11+,13-/m0/s1
InChIKeyURVFLJSFLLYKMP-LOWVWBTDSA-N
XLogP2.33
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile?
The IUPAC name of (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile (CID 102525137) is (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile.
What is the SMILES notation for (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile?
The canonical SMILES for (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile is CC(C)[C@@H](O)[C@](C)(C#N)C[C@H](O)C(C)(C)C.
What is the InChIKey of (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile?
The InChIKey is URVFLJSFLLYKMP-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h9-11,15-16H,7H2,1-6H3/t10-,11+,13-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile?
(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile has a molecular weight of 227.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile is sourced from PubChem (CID 102525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).