1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate

C19H38O6Si3 — CID 5366461

About 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate

1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate (PubChem CID 5366461) has the molecular formula C19H38O6Si3 and a molecular weight of 446.77 g/mol. Its IUPAC name is 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate.

Molecular Properties

• Compound Name: 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate
• PubChem CID: 5366461
• Molecular Formula: C19H38O6Si3
• Molecular Weight: 446.77 g/mol
• Exact Mass: 446.20
• IUPAC Name: 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate
• SMILES: CCOC(=O)/C(CC(=O)O[Si](C)(C)C)=C(\C=C(/C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C19H38O6Si3/c1-12-22-19(21)16(14-18(20)25-28(9,10)11)17(24-27(6,7)8)13-15(2)23-26(3,4)5/h13H,12,14H2,1-11H3/b15-13+,17-16+
• InChIKey: NBOMRNALDKAKIF-TZSXFDEBSA-N
• XLogP: 5.18
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate?

The IUPAC name of 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate (CID 5366461) is 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate.

What is the SMILES notation for 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate?

The canonical SMILES for 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate is CCOC(=O)/C(CC(=O)O[Si](C)(C)C)=C(\C=C(/C)O[Si](C)(C)C)O[Si](C)(C)C.

What is the InChIKey of 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate?

The InChIKey is NBOMRNALDKAKIF-TZSXFDEBSA-N. The full InChI is InChI=1S/C19H38O6Si3/c1-12-22-19(21)16(14-18(20)25-28(9,10)11)17(24-27(6,7)8)13-15(2)23-26(3,4)5/h13H,12,14H2,1-11H3/b15-13+,17-16+.

What are the key properties of 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate?

1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate has a molecular weight of 446.77 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-ethyl 4-O-trimethylsilyl (2E)-2-[(E)-1,3-bis(trimethylsilyloxy)but-2-enylidene]butanedioate is sourced from PubChem (CID 5366461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).