2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile

C12H21NO — CID 104575709

IUPAC2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
SMILESCC(C)(C)C1CCC(C(O)C#N)CC1
InChIInChI=1S/C12H21NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h9-11,14H,4-7H2,1-3H3
InChIKeyVAQGIWCHPFTFIP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.72
Rot. Bonds1

About 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile

2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile (PubChem CID 104575709) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
PubChem CID104575709
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile
SMILESCC(C)(C)C1CCC(C(O)C#N)CC1
InChIInChI=1S/C12H21NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h9-11,14H,4-7H2,1-3H3
InChIKeyVAQGIWCHPFTFIP-UHFFFAOYSA-N
XLogP2.72
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.72
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-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile (CID 104575709) is 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile is CC(C)(C)C1CCC(C(O)C#N)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile?
The InChIKey is VAQGIWCHPFTFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h9-11,14H,4-7H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile?
2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile has a molecular weight of 195.31 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 2-(4-tert-butylcyclohexyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 104575709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).