2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile

C13H21NO — CID 134560305

IUPAC2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
SMILESCCC(C#N)C1(O)C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H21NO/c1-5-11(8-14)13(15)7-10(2)6-12(3,4)9-13/h7,11,15H,5-6,9H2,1-4H3
InChIKeyOPZMBRPPBFXLMQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.03
Rot. Bonds2

About 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile

2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile (PubChem CID 134560305) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
PubChem CID134560305
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile
SMILESCCC(C#N)C1(O)C=C(C)CC(C)(C)C1
InChIInChI=1S/C13H21NO/c1-5-11(8-14)13(15)7-10(2)6-12(3,4)9-13/h7,11,15H,5-6,9H2,1-4H3
InChIKeyOPZMBRPPBFXLMQ-UHFFFAOYSA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile?
The IUPAC name of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile (CID 134560305) is 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile.
What is the SMILES notation for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile?
The canonical SMILES for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile is CCC(C#N)C1(O)C=C(C)CC(C)(C)C1.
What is the InChIKey of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile?
The InChIKey is OPZMBRPPBFXLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-11(8-14)13(15)7-10(2)6-12(3,4)9-13/h7,11,15H,5-6,9H2,1-4H3.
What are the key properties of 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile?
2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile has a molecular weight of 207.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3,5,5-trimethylcyclohex-2-en-1-yl)butanenitrile is sourced from PubChem (CID 134560305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).