3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid

C27H54O5Si2 — CID 173125300

About 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid

3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid (PubChem CID 173125300) has the molecular formula C27H54O5Si2 and a molecular weight of 514.90 g/mol. Its IUPAC name is 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid.

Molecular Properties

• Compound Name: 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
• PubChem CID: 173125300
• Molecular Formula: C27H54O5Si2
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.35
• IUPAC Name: 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
• SMILES: CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H54O5Si2/c1-16-17-19(2)23(32-34(14,15)26(7,8)9)20(3)24(30)27(10,11)21(18-22(28)29)31-33(12,13)25(4,5)6/h16-17,19-21,23H,18H2,1-15H3,(H,28,29)
• InChIKey: USTNWYIWAFGPPL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?

The IUPAC name of 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid (CID 173125300) is 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid.

What is the SMILES notation for 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?

The canonical SMILES for 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid is CC=CC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CC(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?

The InChIKey is USTNWYIWAFGPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5Si2/c1-16-17-19(2)23(32-34(14,15)26(7,8)9)20(3)24(30)27(10,11)21(18-22(28)29)31-33(12,13)25(4,5)6/h16-17,19-21,23H,18H2,1-15H3,(H,28,29).

What are the key properties of 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid?

3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid has a molecular weight of 514.90 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid is sourced from PubChem (CID 173125300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).