(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal

C27H52O6Si — CID 10413661

About (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal

(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal (PubChem CID 10413661) has the molecular formula C27H52O6Si and a molecular weight of 500.79 g/mol. Its IUPAC name is (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal.

Molecular Properties

• Compound Name: (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
• PubChem CID: 10413661
• Molecular Formula: C27H52O6Si
• Molecular Weight: 500.79 g/mol
• Exact Mass: 500.35
• IUPAC Name: (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal
• SMILES: COCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCC=O)OCOC
• InChI: InChI=1S/C27H52O6Si/c1-23(14-11-17-28)12-10-13-24(2)20-26(32-22-30-7)25(15-18-31-21-29-6)16-19-33-34(8,9)27(3,4)5/h12,17,20,25-26H,10-11,13-16,18-19,21-22H2,1-9H3/b23-12+,24-20+/t25-,26-/m1/s1
• InChIKey: KLCPRGWDMYIMKI-JVDAOGLFSA-N
• XLogP: 6.67
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.79
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal?

The IUPAC name of (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal (CID 10413661) is (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal.

What is the SMILES notation for (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal?

The canonical SMILES for (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal is COCOCC[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CC/C=C(\C)CCC=O)OCOC.

What is the InChIKey of (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal?

The InChIKey is KLCPRGWDMYIMKI-JVDAOGLFSA-N. The full InChI is InChI=1S/C27H52O6Si/c1-23(14-11-17-28)12-10-13-24(2)20-26(32-22-30-7)25(15-18-31-21-29-6)16-19-33-34(8,9)27(3,4)5/h12,17,20,25-26H,10-11,13-16,18-19,21-22H2,1-9H3/b23-12+,24-20+/t25-,26-/m1/s1.

What are the key properties of (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal?

(4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal has a molecular weight of 500.79 g/mol, XLogP of 6.67, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E,10S,11R)-11-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-bis(methoxymethoxy)-4,8-dimethyltrideca-4,8-dienal is sourced from PubChem (CID 10413661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).