ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate

C26H40O3Si — CID 11396255

About ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate

ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate (PubChem CID 11396255) has the molecular formula C26H40O3Si and a molecular weight of 428.69 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate
• PubChem CID: 11396255
• Molecular Formula: C26H40O3Si
• Molecular Weight: 428.69 g/mol
• Exact Mass: 428.27
• IUPAC Name: ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate
• SMILES: CCOC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H40O3Si/c1-8-28-25(27)22-20-18-16-14-12-10-9-11-13-15-17-19-21-24(2)23-29-30(6,7)26(3,4)5/h9-22,24H,8,23H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t24-/m0/s1
• InChIKey: LALLLAIBGOQKMX-LWYAKRFESA-N
• XLogP: 7.10
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate?

The IUPAC name of ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate (CID 11396255) is ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate.

What is the SMILES notation for ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate?

The canonical SMILES for ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate is CCOC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate?

The InChIKey is LALLLAIBGOQKMX-LWYAKRFESA-N. The full InChI is InChI=1S/C26H40O3Si/c1-8-28-25(27)22-20-18-16-14-12-10-9-11-13-15-17-19-21-24(2)23-29-30(6,7)26(3,4)5/h9-22,24H,8,23H2,1-7H3/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t24-/m0/s1.

What are the key properties of ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate?

ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate has a molecular weight of 428.69 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6E,8E,10E,12E,14E,16S)-17-[tert-butyl(dimethyl)silyl]oxy-16-methylheptadeca-2,4,6,8,10,12,14-heptaenoate is sourced from PubChem (CID 11396255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).