(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile

C10H16N2O — CID 166777724

IUPAC(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
SMILESCC(C)(C#N)C[C@H](O)C(C)(C)C#N
InChIInChI=1S/C10H16N2O/c1-9(2,6-11)5-8(13)10(3,4)7-12/h8,13H,5H2,1-4H3/t8-/m0/s1
InChIKeyKILOZXWBGYSOAX-QMMMGPOBSA-N
MW180.25 g/mol
LogP1.84
Rot. Bonds3

About (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile

(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile (PubChem CID 166777724) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
PubChem CID166777724
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile
SMILESCC(C)(C#N)C[C@H](O)C(C)(C)C#N
InChIInChI=1S/C10H16N2O/c1-9(2,6-11)5-8(13)10(3,4)7-12/h8,13H,5H2,1-4H3/t8-/m0/s1
InChIKeyKILOZXWBGYSOAX-QMMMGPOBSA-N
XLogP1.84
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
CID 142227153
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
3-hydroxy-2,2-dimethylnonanenitrile
CID 15156105
methyl 4-cyano-3-hydroxy-4-methylpentanoate
CID 22723506
(3R)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
CID 23567928
(3S)-5-[tert-butyl(dimethyl)silyl]-3-hydroxy-2,2-dimethylpentanenitrile
CID 23567931
5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
CID 142227156
2,2-dimethylbutanenitrile;ethane
CID 144998313
2,2,4-trimethylhexanedinitrile
CID 59281697
2,2-dimethylbutanenitrile;silicic acid
CID 175510249
2,2-dimethylbutanenitrile;2,2-dimethylpropanenitrile
CID 159256086
(2S)-4-hydroxy-2-methyl-2-propan-2-ylpentanenitrile
CID 130978536

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile?
The IUPAC name of (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile (CID 166777724) is (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile.
What is the SMILES notation for (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile?
The canonical SMILES for (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile is CC(C)(C#N)C[C@H](O)C(C)(C)C#N.
What is the InChIKey of (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile?
The InChIKey is KILOZXWBGYSOAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9(2,6-11)5-8(13)10(3,4)7-12/h8,13H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile?
(3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile has a molecular weight of 180.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2,2,5,5-tetramethylhexanedinitrile is sourced from PubChem (CID 166777724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).