[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate

C30H50O3Si2-2 — CID 135922643

About [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate

[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate (PubChem CID 135922643) has the molecular formula C30H50O3Si2-2 and a molecular weight of 514.90 g/mol. Its IUPAC name is [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate.

Molecular Properties

• Compound Name: [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
• PubChem CID: 135922643
• Molecular Formula: C30H50O3Si2-2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.33
• IUPAC Name: [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate
• SMILES: C=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C([CH-]/C=C(\C)[CH-]COC(C)=O)C1(C)C)C[Si](C)(C)C
• InChI: InChI=1S/C30H50O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15-17,19H,2,14,20,22-23H2,1,3-13H3/q-2/b24-16+
• InChIKey: XTGWAPIVVNNYLZ-LFVJCYFKSA-N
• XLogP: 8.31
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?

The IUPAC name of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate (CID 135922643) is [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate.

What is the SMILES notation for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?

The canonical SMILES for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate is C=C(C#CC1(O[Si](C)(C)C(C)(C)C)CCC=C([CH-]/C=C(\C)[CH-]COC(C)=O)C1(C)C)C[Si](C)(C)C.

What is the InChIKey of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?

The InChIKey is XTGWAPIVVNNYLZ-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H50O3Si2/c1-24(19-22-32-26(3)31)16-17-27-15-14-20-30(29(27,7)8,33-35(12,13)28(4,5)6)21-18-25(2)23-34(9,10)11/h15-17,19H,2,14,20,22-23H2,1,3-13H3/q-2/b24-16+.

What are the key properties of [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate?

[(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate has a molecular weight of 514.90 g/mol, XLogP of 8.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[5-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-5-[3-(trimethylsilylmethyl)but-3-en-1-ynyl]cyclohexen-1-yl]-3-methylpent-3-enyl] acetate is sourced from PubChem (CID 135922643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).