3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile

C11H21NO — CID 169324247

IUPAC3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)(CC#N)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(2,3)11(13,7-8-12)10(4,5)6/h13H,7H2,1-6H3
InChIKeyPQGDYAFFFDAGHE-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.72
Rot. Bonds1

About 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile

3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile (PubChem CID 169324247) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
PubChem CID169324247
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
SMILESCC(C)(C)C(O)(CC#N)C(C)(C)C
InChIInChI=1S/C11H21NO/c1-9(2,3)11(13,7-8-12)10(4,5)6/h13H,7H2,1-6H3
InChIKeyPQGDYAFFFDAGHE-UHFFFAOYSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile?
The IUPAC name of 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile (CID 169324247) is 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile.
What is the SMILES notation for 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile?
The canonical SMILES for 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile is CC(C)(C)C(O)(CC#N)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile?
The InChIKey is PQGDYAFFFDAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2,3)11(13,7-8-12)10(4,5)6/h13H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile?
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile has a molecular weight of 183.29 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile is sourced from PubChem (CID 169324247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).