tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

C33H64O6Si — CID 90060256

About tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate

tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (PubChem CID 90060256) has the molecular formula C33H64O6Si and a molecular weight of 584.96 g/mol. Its IUPAC name is tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• PubChem CID: 90060256
• Molecular Formula: C33H64O6Si
• Molecular Weight: 584.96 g/mol
• Exact Mass: 584.45
• IUPAC Name: tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate
• SMILES: CCCCCCCC1(CCCCCC/C=C/C[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1
• InChI: InChI=1S/C33H64O6Si/c1-10-11-12-16-20-23-33(36-27-28-37-33)24-21-18-15-13-14-17-19-22-32(35,29(34)39-30(2,3)4)25-26-38-40(8,9)31(5,6)7/h17,19,35H,10-16,18,20-28H2,1-9H3/b19-17+/t32-/m1/s1
• InChIKey: FDBCCTQVJKHSEC-CSJUJRMBSA-N
• XLogP: 8.86
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The IUPAC name of tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate (CID 90060256) is tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate.

What is the SMILES notation for tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The canonical SMILES for tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is CCCCCCCC1(CCCCCC/C=C/C[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)OCCO1.

What is the InChIKey of tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

The InChIKey is FDBCCTQVJKHSEC-CSJUJRMBSA-N. The full InChI is InChI=1S/C33H64O6Si/c1-10-11-12-16-20-23-33(36-27-28-37-33)24-21-18-15-13-14-17-19-22-32(35,29(34)39-30(2,3)4)25-26-38-40(8,9)31(5,6)7/h17,19,35H,10-16,18,20-28H2,1-9H3/b19-17+/t32-/m1/s1.

What are the key properties of tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate?

tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate has a molecular weight of 584.96 g/mol, XLogP of 8.86, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-11-(2-heptyl-1,3-dioxolan-2-yl)-2-hydroxyundec-4-enoate is sourced from PubChem (CID 90060256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).