(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile

C9H17NO2 — CID 98111483

IUPAC(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
SMILESCC(C)[C@@H](O)C(C)(C)[C@H](O)C#N
InChIInChI=1S/C9H17NO2/c1-6(2)8(12)9(3,4)7(11)5-10/h6-8,11-12H,1-4H3/t7-,8-/m1/s1
InChIKeyQRIVFPKZTKGPJA-HTQZYQBOSA-N
MW171.24 g/mol
LogP0.91
Rot. Bonds3

About (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile

(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile (PubChem CID 98111483) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile.

Molecular Properties

Compound Name(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
PubChem CID98111483
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile
SMILESCC(C)[C@@H](O)C(C)(C)[C@H](O)C#N
InChIInChI=1S/C9H17NO2/c1-6(2)8(12)9(3,4)7(11)5-10/h6-8,11-12H,1-4H3/t7-,8-/m1/s1
InChIKeyQRIVFPKZTKGPJA-HTQZYQBOSA-N
XLogP0.91
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile?
The IUPAC name of (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile (CID 98111483) is (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile.
What is the SMILES notation for (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile?
The canonical SMILES for (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile is CC(C)[C@@H](O)C(C)(C)[C@H](O)C#N.
What is the InChIKey of (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile?
The InChIKey is QRIVFPKZTKGPJA-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)8(12)9(3,4)7(11)5-10/h6-8,11-12H,1-4H3/t7-,8-/m1/s1.
What are the key properties of (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile?
(2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile has a molecular weight of 171.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4-dihydroxy-3,3,5-trimethylhexanenitrile is sourced from PubChem (CID 98111483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).