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

C26H50N2O4 — CID 139038009

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.CC(C)[C@@H](O)[C@](C)(C#N)C[C@H](O)C(C)(C)C
InChIInChI=1S/2C13H25NO2/c2*1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h2*9-11,15-16H,7H2,1-6H3/t2*10-,11+,13-/m00/s1
InChIKeyNNMIFSIVARWGIU-WZQFGSAMSA-N
MW454.70 g/mol
LogP4.66
Rot. Bonds8

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 139038009) has the molecular formula C26H50N2O4 and a molecular weight of 454.70 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 CID139038009
Molecular FormulaC26H50N2O4
Molecular Weight454.70 g/mol
Exact Mass454.38
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.CC(C)[C@@H](O)[C@](C)(C#N)C[C@H](O)C(C)(C)C
InChIInChI=1S/2C13H25NO2/c2*1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h2*9-11,15-16H,7H2,1-6H3/t2*10-,11+,13-/m00/s1
InChIKeyNNMIFSIVARWGIU-WZQFGSAMSA-N
XLogP4.66
TPSA128.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.70
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-Hydroxy-4,6,6-trimethylheptanenitrile
CID 44786
2,2,3,3-Tetrakis(hydroxymethyl)octadecanenitrile
CID 20520511
12,12,13,13-Tetrakis(hydroxymethyl)octadecanenitrile
CID 57140903
2-Butyl-3-hydroxy-2,4-dimethylpentanedinitrile
CID 88465846
5,8-Dihydroxy-3-(2-hydroxyethyl)-2-(1-methoxypropan-2-yl)-2-(3-methoxypropyl)-4-methyloctanenitrile
CID 90845754
(3R)-3-hydroxytetradecanenitrile;(3R)-3-methyltetradecanenitrile
CID 90878987
8-Hydroxy-2,2,14,14-tetramethylpentadecanedinitrile
CID 155671720
3-Hydroxy-2,2-dioctylbutanedinitrile
CID 164055692
1-(1-Hydroxyoctyl)-4-propylcyclohexane-1-carbonitrile
CID 79131923
(2R,4S)-4-hydroxy-2,5-dimethyl-2-propylhexanenitrile
CID 101518292
(2S,4S)-4-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-2,5,5-trimethylhexanenitrile
CID 102525137
(2S,4S)-2-[(R)-cyclohexyl(hydroxy)methyl]-4-hydroxy-2,5,5-trimethylhexanenitrile
CID 102525138

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 139038009) 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.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 NNMIFSIVARWGIU-WZQFGSAMSA-N. The full InChI is InChI=1S/2C13H25NO2/c2*1-9(2)11(16)13(6,8-14)7-10(15)12(3,4)5/h2*9-11,15-16H,7H2,1-6H3/t2*10-,11+,13-/m00/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 454.70 g/mol, XLogP of 4.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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 139038009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).