methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate

C23H40O3Si — CID 100991017

About methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate

methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate (PubChem CID 100991017) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
• PubChem CID: 100991017
• Molecular Formula: C23H40O3Si
• Molecular Weight: 392.66 g/mol
• Exact Mass: 392.27
• IUPAC Name: methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate
• SMILES: COC(=O)/C=C1\CC(CCC=C(C)C)=CCCC1(C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H40O3Si/c1-18(2)12-10-13-19-14-11-15-23(6,20(16-19)17-21(24)25-7)26-27(8,9)22(3,4)5/h12,14,17H,10-11,13,15-16H2,1-9H3/b20-17+
• InChIKey: ZWOQSILEXDKMPV-LVZFUZTISA-N
• XLogP: 6.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.66
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate (CID 100991017) is methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate is COC(=O)/C=C1\CC(CCC=C(C)C)=CCCC1(C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate?

The InChIKey is ZWOQSILEXDKMPV-LVZFUZTISA-N. The full InChI is InChI=1S/C23H40O3Si/c1-18(2)12-10-13-19-14-11-15-23(6,20(16-19)17-21(24)25-7)26-27(8,9)22(3,4)5/h12,14,17H,10-11,13,15-16H2,1-9H3/b20-17+.

What are the key properties of methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate?

methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate has a molecular weight of 392.66 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-(4-methylpent-3-enyl)cyclohept-3-en-1-ylidene]acetate is sourced from PubChem (CID 100991017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).