2-butan-2-yl-2-hydroxy-3-methylpentanenitrile

C10H19NO — CID 21399613

IUPAC2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
SMILESCCC(C)C(O)(C#N)C(C)CC
InChIInChI=1S/C10H19NO/c1-5-8(3)10(12,7-11)9(4)6-2/h8-9,12H,5-6H2,1-4H3
InChIKeyGVGZQIXMMRQWKT-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.33
Rot. Bonds4

About 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile

2-butan-2-yl-2-hydroxy-3-methylpentanenitrile (PubChem CID 21399613) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile.

Molecular Properties

Compound Name2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
PubChem CID21399613
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-butan-2-yl-2-hydroxy-3-methylpentanenitrile
SMILESCCC(C)C(O)(C#N)C(C)CC
InChIInChI=1S/C10H19NO/c1-5-8(3)10(12,7-11)9(4)6-2/h8-9,12H,5-6H2,1-4H3
InChIKeyGVGZQIXMMRQWKT-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile?
The IUPAC name of 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile (CID 21399613) is 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile.
What is the SMILES notation for 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile?
The canonical SMILES for 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile is CCC(C)C(O)(C#N)C(C)CC.
What is the InChIKey of 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile?
The InChIKey is GVGZQIXMMRQWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-5-8(3)10(12,7-11)9(4)6-2/h8-9,12H,5-6H2,1-4H3.
What are the key properties of 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile?
2-butan-2-yl-2-hydroxy-3-methylpentanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-2-hydroxy-3-methylpentanenitrile is sourced from PubChem (CID 21399613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).