tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane

C22H42O2Si — CID 135015376

About tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane

tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane (PubChem CID 135015376) has the molecular formula C22H42O2Si and a molecular weight of 366.66 g/mol. Its IUPAC name is tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane
• PubChem CID: 135015376
• Molecular Formula: C22H42O2Si
• Molecular Weight: 366.66 g/mol
• Exact Mass: 366.30
• IUPAC Name: tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane
• SMILES: CC#CC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C/C=C/CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O2Si/c1-11-13-15-17-20(24-25(9,10)22(5,6)7)19(4)21(23-8)18(3)16-14-12-2/h13,15,18-21H,11,16-17H2,1-10H3/b15-13+/t18-,19-,20+,21+/m0/s1
• InChIKey: PNTLZVKJVMOKEP-USUHEVARSA-N
• XLogP: 6.43
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.66
LogP ≤ 5	6.43
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane (CID 135015376) is tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane is CC#CC[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C/C=C/CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane?

The InChIKey is PNTLZVKJVMOKEP-USUHEVARSA-N. The full InChI is InChI=1S/C22H42O2Si/c1-11-13-15-17-20(24-25(9,10)22(5,6)7)19(4)21(23-8)18(3)16-14-12-2/h13,15,18-21H,11,16-17H2,1-10H3/b15-13+/t18-,19-,20+,21+/m0/s1.

What are the key properties of tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane?

tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane has a molecular weight of 366.66 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(E,6R,7R,8R,9S)-8-methoxy-7,9-dimethyltridec-3-en-11-yn-6-yl]oxy-dimethylsilane is sourced from PubChem (CID 135015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).