(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile

C10H19NO — CID 5479123

IUPAC(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile
SMILESCCC[C@@H](C#N)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H19NO/c1-5-6-8(7-11)9(12)10(2,3)4/h8-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyIGDQWIURYMZHIC-IUCAKERBSA-N
MW169.27 g/mol
LogP2.33
Rot. Bonds3

About (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile

(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile (PubChem CID 5479123) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile
PubChem CID5479123
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile
SMILESCCC[C@@H](C#N)[C@H](O)C(C)(C)C
InChIInChI=1S/C10H19NO/c1-5-6-8(7-11)9(12)10(2,3)4/h8-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1
InChIKeyIGDQWIURYMZHIC-IUCAKERBSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile?
The IUPAC name of (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile (CID 5479123) is (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile.
What is the SMILES notation for (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile?
The canonical SMILES for (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile is CCC[C@@H](C#N)[C@H](O)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile?
The InChIKey is IGDQWIURYMZHIC-IUCAKERBSA-N. The full InChI is InChI=1S/C10H19NO/c1-5-6-8(7-11)9(12)10(2,3)4/h8-9,12H,5-6H2,1-4H3/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile?
(2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-4,4-dimethyl-2-propylpentanenitrile is sourced from PubChem (CID 5479123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).