methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate

C21H34O3Si — CID 101181430

About methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate

methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate (PubChem CID 101181430) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate.

Molecular Properties

• Compound Name: methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate
• PubChem CID: 101181430
• Molecular Formula: C21H34O3Si
• Molecular Weight: 362.59 g/mol
• Exact Mass: 362.23
• IUPAC Name: methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate
• SMILES: COC(=O)/C(C)=C/C=C/C=C/C=C/C=C/CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H34O3Si/c1-19(20(22)23-5)17-15-13-11-9-8-10-12-14-16-18-24-25(6,7)21(2,3)4/h8-15,17H,16,18H2,1-7H3/b10-8+,11-9+,14-12+,15-13+,19-17+
• InChIKey: VKDUZXMVHROHII-SUMWQBLDSA-N
• XLogP: 5.74
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate?

The IUPAC name of methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate (CID 101181430) is methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate.

What is the SMILES notation for methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate?

The canonical SMILES for methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate is COC(=O)/C(C)=C/C=C/C=C/C=C/C=C/CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate?

The InChIKey is VKDUZXMVHROHII-SUMWQBLDSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-19(20(22)23-5)17-15-13-11-9-8-10-12-14-16-18-24-25(6,7)21(2,3)4/h8-15,17H,16,18H2,1-7H3/b10-8+,11-9+,14-12+,15-13+,19-17+.

What are the key properties of methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate?

methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate has a molecular weight of 362.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,4E,6E,8E,10E)-13-[tert-butyl(dimethyl)silyl]oxy-2-methyltrideca-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 101181430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).