ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate

C25H50O5Si2 — CID 10719742

About ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate

ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate (PubChem CID 10719742) has the molecular formula C25H50O5Si2 and a molecular weight of 486.84 g/mol. Its IUPAC name is ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate
• PubChem CID: 10719742
• Molecular Formula: C25H50O5Si2
• Molecular Weight: 486.84 g/mol
• Exact Mass: 486.32
• IUPAC Name: ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate
• SMILES: CCOC(=O)/C=C(/C)[C@H](CC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H50O5Si2/c1-15-28-22(27)16-19(2)20(30-32(13,14)24(6,7)8)17-21(26)25(9,10)18-29-31(11,12)23(3,4)5/h16,20H,15,17-18H2,1-14H3/b19-16-/t20-/m0/s1
• InChIKey: HBZLZVQVUBKBPG-IZBXUMLASA-N
• XLogP: 6.89
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.84
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate?

The IUPAC name of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate (CID 10719742) is ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate.

What is the SMILES notation for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate?

The canonical SMILES for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate is CCOC(=O)/C=C(/C)[C@H](CC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate?

The InChIKey is HBZLZVQVUBKBPG-IZBXUMLASA-N. The full InChI is InChI=1S/C25H50O5Si2/c1-15-28-22(27)16-19(2)20(30-32(13,14)24(6,7)8)17-21(26)25(9,10)18-29-31(11,12)23(3,4)5/h16,20H,15,17-18H2,1-14H3/b19-16-/t20-/m0/s1.

What are the key properties of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate?

ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate has a molecular weight of 486.84 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7,7-trimethyl-6-oxooct-2-enoate is sourced from PubChem (CID 10719742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).