2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile

C22H37NOSi — CID 134901613

About 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile

2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (PubChem CID 134901613) has the molecular formula C22H37NOSi and a molecular weight of 359.63 g/mol. Its IUPAC name is 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
• PubChem CID: 134901613
• Molecular Formula: C22H37NOSi
• Molecular Weight: 359.63 g/mol
• Exact Mass: 359.26
• IUPAC Name: 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile
• SMILES: C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(C)=C(CC#N)C1(C)C
• InChI: InChI=1S/C22H37NOSi/c1-10-11-12-20(24-25(8,9)21(3,4)5)19-14-13-17(2)18(15-16-23)22(19,6)7/h10-12,19-20H,1,13-15H2,2-9H3/b12-11+/t19-,20+/m0/s1
• InChIKey: BFATUKTVHLPQLZ-ONNIGLJISA-N
• XLogP: 6.79
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.63
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?

The IUPAC name of 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile (CID 134901613) is 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile.

What is the SMILES notation for 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?

The canonical SMILES for 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is C=C/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCC(C)=C(CC#N)C1(C)C.

What is the InChIKey of 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?

The InChIKey is BFATUKTVHLPQLZ-ONNIGLJISA-N. The full InChI is InChI=1S/C22H37NOSi/c1-10-11-12-20(24-25(8,9)21(3,4)5)19-14-13-17(2)18(15-16-23)22(19,6)7/h10-12,19-20H,1,13-15H2,2-9H3/b12-11+/t19-,20+/m0/s1.

What are the key properties of 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile?

2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile has a molecular weight of 359.63 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-5-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dienyl]-2,6,6-trimethylcyclohexen-1-yl]acetonitrile is sourced from PubChem (CID 134901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).