ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate

C22H40O5Si — CID 135015589

About ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate

ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate (PubChem CID 135015589) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate
• PubChem CID: 135015589
• Molecular Formula: C22H40O5Si
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.26
• IUPAC Name: ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate
• SMILES: C=C[C@H](OCOC)[C@H](CC/C=C/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H40O5Si/c1-10-19(26-17-24-7)20(27-28(8,9)22(4,5)6)16-14-12-13-15-18(3)21(23)25-11-2/h10,12-13,15,19-20H,1,11,14,16-17H2,2-9H3/b13-12+,18-15+/t19-,20-/m0/s1
• InChIKey: WADGIGCIYZQDKA-YDMKTIRESA-N
• XLogP: 5.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate?

The IUPAC name of ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate (CID 135015589) is ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate.

What is the SMILES notation for ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate?

The canonical SMILES for ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate is C=C[C@H](OCOC)[C@H](CC/C=C/C=C(\C)C(=O)OCC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate?

The InChIKey is WADGIGCIYZQDKA-YDMKTIRESA-N. The full InChI is InChI=1S/C22H40O5Si/c1-10-19(26-17-24-7)20(27-28(8,9)22(4,5)6)16-14-12-13-15-18(3)21(23)25-11-2/h10,12-13,15,19-20H,1,11,14,16-17H2,2-9H3/b13-12+,18-15+/t19-,20-/m0/s1.

What are the key properties of ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate?

ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate has a molecular weight of 412.64 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trienoate is sourced from PubChem (CID 135015589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).