(2S)-2-hydroxy-2,5-dimethylhexanenitrile

C8H15NO — CID 71347470

IUPAC(2S)-2-hydroxy-2,5-dimethylhexanenitrile
SMILESCC(C)CC[C@](C)(O)C#N
InChIInChI=1S/C8H15NO/c1-7(2)4-5-8(3,10)6-9/h7,10H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyPLCIHCBMYXZOLC-QMMMGPOBSA-N
MW141.21 g/mol
LogP1.70
Rot. Bonds3

About (2S)-2-hydroxy-2,5-dimethylhexanenitrile

(2S)-2-hydroxy-2,5-dimethylhexanenitrile (PubChem CID 71347470) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-2,5-dimethylhexanenitrile.

Molecular Properties

Compound Name(2S)-2-hydroxy-2,5-dimethylhexanenitrile
PubChem CID71347470
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(2S)-2-hydroxy-2,5-dimethylhexanenitrile
SMILESCC(C)CC[C@](C)(O)C#N
InChIInChI=1S/C8H15NO/c1-7(2)4-5-8(3,10)6-9/h7,10H,4-5H2,1-3H3/t8-/m0/s1
InChIKeyPLCIHCBMYXZOLC-QMMMGPOBSA-N
XLogP1.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2,5-dimethylhexanenitrile?
The IUPAC name of (2S)-2-hydroxy-2,5-dimethylhexanenitrile (CID 71347470) is (2S)-2-hydroxy-2,5-dimethylhexanenitrile.
What is the SMILES notation for (2S)-2-hydroxy-2,5-dimethylhexanenitrile?
The canonical SMILES for (2S)-2-hydroxy-2,5-dimethylhexanenitrile is CC(C)CC[C@](C)(O)C#N.
What is the InChIKey of (2S)-2-hydroxy-2,5-dimethylhexanenitrile?
The InChIKey is PLCIHCBMYXZOLC-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO/c1-7(2)4-5-8(3,10)6-9/h7,10H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2,5-dimethylhexanenitrile?
(2S)-2-hydroxy-2,5-dimethylhexanenitrile has a molecular weight of 141.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2,5-dimethylhexanenitrile is sourced from PubChem (CID 71347470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).