3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile

C22H29NO — CID 91565228

About 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile

3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile (PubChem CID 91565228) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile
• PubChem CID: 91565228
• Molecular Formula: C22H29NO
• Molecular Weight: 323.48 g/mol
• Exact Mass: 323.22
• IUPAC Name: 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile
• SMILES: CC1=C(C=Cc2cccc(C(O)C(C)(C)C#N)c2)C(C)(C)CCC1
• InChI: InChI=1S/C22H29NO/c1-16-8-7-13-21(2,3)19(16)12-11-17-9-6-10-18(14-17)20(24)22(4,5)15-23/h6,9-12,14,20,24H,7-8,13H2,1-5H3
• InChIKey: URGAUVHSMUHUNY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	323.48
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile?

The IUPAC name of 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile (CID 91565228) is 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile.

What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile?

The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile is CC1=C(C=Cc2cccc(C(O)C(C)(C)C#N)c2)C(C)(C)CCC1.

What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile?

The InChIKey is URGAUVHSMUHUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-16-8-7-13-21(2,3)19(16)12-11-17-9-6-10-18(14-17)20(24)22(4,5)15-23/h6,9-12,14,20,24H,7-8,13H2,1-5H3.

What are the key properties of 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile?

3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile has a molecular weight of 323.48 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile is sourced from PubChem (CID 91565228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).