(4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile

C21H34N2OSSi — CID 11372734

About (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile

(4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile (PubChem CID 11372734) has the molecular formula C21H34N2OSSi and a molecular weight of 390.67 g/mol. Its IUPAC name is (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile.

Molecular Properties

• Compound Name: (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile
• PubChem CID: 11372734
• Molecular Formula: C21H34N2OSSi
• Molecular Weight: 390.67 g/mol
• Exact Mass: 390.22
• IUPAC Name: (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile
• SMILES: C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC#N
• InChI: InChI=1S/C21H34N2OSSi/c1-16(10-9-13-22)11-12-20(24-26(7,8)21(4,5)6)17(2)14-19-15-25-18(3)23-19/h11,14-15,20H,9-10,12H2,1-8H3/b16-11-,17-14+/t20-/m0/s1
• InChIKey: PCGMECLBWRXRCT-MEPHXNHESA-N
• XLogP: 6.89
• TPSA: 45.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile?

The IUPAC name of (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile (CID 11372734) is (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile.

What is the SMILES notation for (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile?

The canonical SMILES for (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile is C/C(=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1csc(C)n1)CCC#N.

What is the InChIKey of (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile?

The InChIKey is PCGMECLBWRXRCT-MEPHXNHESA-N. The full InChI is InChI=1S/C21H34N2OSSi/c1-16(10-9-13-22)11-12-20(24-26(7,8)21(4,5)6)17(2)14-19-15-25-18(3)23-19/h11,14-15,20H,9-10,12H2,1-8H3/b16-11-,17-14+/t20-/m0/s1.

What are the key properties of (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile?

(4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile has a molecular weight of 390.67 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethyl-9-(2-methyl-1,3-thiazol-4-yl)nona-4,8-dienenitrile is sourced from PubChem (CID 11372734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).