2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile

C13H21NO — CID 10921695

IUPAC2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile
SMILESCC1(O)C=C(C(C)(C)C#N)CC(C)(C)C1
InChIInChI=1S/C13H21NO/c1-11(2)6-10(12(3,4)9-14)7-13(5,15)8-11/h7,15H,6,8H2,1-5H3
InChIKeyPZSQYAUELFOWON-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.03
Rot. Bonds1

About 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile

2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile (PubChem CID 10921695) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile
PubChem CID10921695
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile
SMILESCC1(O)C=C(C(C)(C)C#N)CC(C)(C)C1
InChIInChI=1S/C13H21NO/c1-11(2)6-10(12(3,4)9-14)7-13(5,15)8-11/h7,15H,6,8H2,1-5H3
InChIKeyPZSQYAUELFOWON-UHFFFAOYSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile (CID 10921695) is 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile is CC1(O)C=C(C(C)(C)C#N)CC(C)(C)C1.
What is the InChIKey of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile?
The InChIKey is PZSQYAUELFOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)6-10(12(3,4)9-14)7-13(5,15)8-11/h7,15H,6,8H2,1-5H3.
What are the key properties of 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile?
2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,5,5-trimethylcyclohexen-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 10921695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).