4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile

C12H21NO — CID 158218552

IUPAC4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile
SMILESCC(C)(C)C#CCO.CC(C)(C)C#N
InChIInChI=1S/C7H12O.C5H9N/c1-7(2,3)5-4-6-8;1-5(2,3)4-6/h8H,6H2,1-3H3;1-3H3
InChIKeyGCYRMRNAJPOUGX-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds

About 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile

4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile (PubChem CID 158218552) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile
PubChem CID158218552
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile
SMILESCC(C)(C)C#CCO.CC(C)(C)C#N
InChIInChI=1S/C7H12O.C5H9N/c1-7(2,3)5-4-6-8;1-5(2,3)4-6/h8H,6H2,1-3H3;1-3H3
InChIKeyGCYRMRNAJPOUGX-UHFFFAOYSA-N
XLogP2.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile?
The IUPAC name of 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile (CID 158218552) is 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile.
What is the SMILES notation for 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile?
The canonical SMILES for 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile is CC(C)(C)C#CCO.CC(C)(C)C#N.
What is the InChIKey of 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile?
The InChIKey is GCYRMRNAJPOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C5H9N/c1-7(2,3)5-4-6-8;1-5(2,3)4-6/h8H,6H2,1-3H3;1-3H3.
What are the key properties of 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile?
4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile has a molecular weight of 195.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-yn-1-ol;2,2-dimethylpropanenitrile is sourced from PubChem (CID 158218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).