5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile

C12H23NO2 — CID 142227156

IUPAC5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
SMILESCC(C)(C)COCCC(O)C(C)(C)C#N
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-15-7-6-10(14)12(4,5)8-13/h10,14H,6-7,9H2,1-5H3
InChIKeyCPRAZGIEGJAHIE-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.35
Rot. Bonds5

About 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile

5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile (PubChem CID 142227156) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
PubChem CID142227156
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile
SMILESCC(C)(C)COCCC(O)C(C)(C)C#N
InChIInChI=1S/C12H23NO2/c1-11(2,3)9-15-7-6-10(14)12(4,5)8-13/h10,14H,6-7,9H2,1-5H3
InChIKeyCPRAZGIEGJAHIE-UHFFFAOYSA-N
XLogP2.35
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile (CID 142227156) is 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile is CC(C)(C)COCCC(O)C(C)(C)C#N.
What is the InChIKey of 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile?
The InChIKey is CPRAZGIEGJAHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)9-15-7-6-10(14)12(4,5)8-13/h10,14H,6-7,9H2,1-5H3.
What are the key properties of 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile?
5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile has a molecular weight of 213.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropoxy)-3-hydroxy-2,2-dimethylpentanenitrile is sourced from PubChem (CID 142227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).