(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal

C29H60O4Si2 — CID 42604735

About (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal

(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal (PubChem CID 42604735) has the molecular formula C29H60O4Si2 and a molecular weight of 528.97 g/mol. Its IUPAC name is (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal.

Molecular Properties

• Compound Name: (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal
• PubChem CID: 42604735
• Molecular Formula: C29H60O4Si2
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.40
• IUPAC Name: (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal
• SMILES: C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@H](C=O)CC)O[Si](CC)(CC)CC
• InChI: InChI=1S/C29H60O4Si2/c1-12-20-21-24(9)29(31-11)25(10)27(32-34(14-3,15-4)16-5)22-28(26(13-2)23-30)33-35(17-6,18-7)19-8/h12,20,23-29H,13-19,21-22H2,1-11H3/b20-12+/t24-,25-,26+,27+,28+,29+/m0/s1
• InChIKey: HIGRDMHZDYKZJA-AWIBGHKQSA-N
• XLogP: 8.64
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal?

The IUPAC name of (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal (CID 42604735) is (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal.

What is the SMILES notation for (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal?

The canonical SMILES for (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal is C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@@H](C[C@@H](O[Si](CC)(CC)CC)[C@@H](C=O)CC)O[Si](CC)(CC)CC.

What is the InChIKey of (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal?

The InChIKey is HIGRDMHZDYKZJA-AWIBGHKQSA-N. The full InChI is InChI=1S/C29H60O4Si2/c1-12-20-21-24(9)29(31-11)25(10)27(32-34(14-3,15-4)16-5)22-28(26(13-2)23-30)33-35(17-6,18-7)19-8/h12,20,23-29H,13-19,21-22H2,1-11H3/b20-12+/t24-,25-,26+,27+,28+,29+/m0/s1.

What are the key properties of (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal?

(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal has a molecular weight of 528.97 g/mol, XLogP of 8.64, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal is sourced from PubChem (CID 42604735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).