[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate

C23H46O4Si — CID 91524996

About [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate

[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (PubChem CID 91524996) has the molecular formula C23H46O4Si and a molecular weight of 414.70 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.

Molecular Properties

• Compound Name: [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
• PubChem CID: 91524996
• Molecular Formula: C23H46O4Si
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.32
• IUPAC Name: [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
• SMILES: COCOCCCC(C=CC(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H46O4Si/c1-18(2)13-14-20(12-11-15-26-17-25-8)21(16-19(3)4)22(24)27-28(9,10)23(5,6)7/h13-14,18-21H,11-12,15-17H2,1-10H3/t20?,21-/m1/s1
• InChIKey: JPPFKOBSEMMVLX-BPGUCPLFSA-N
• XLogP: 6.43
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The IUPAC name of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate (CID 91524996) is [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate.

What is the SMILES notation for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The canonical SMILES for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is COCOCCCC(C=CC(C)C)[C@@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

The InChIKey is JPPFKOBSEMMVLX-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H46O4Si/c1-18(2)13-14-20(12-11-15-26-17-25-8)21(16-19(3)4)22(24)27-28(9,10)23(5,6)7/h13-14,18-21H,11-12,15-17H2,1-10H3/t20?,21-/m1/s1.

What are the key properties of [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate?

[tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate has a molecular weight of 414.70 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl(dimethyl)silyl] (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate is sourced from PubChem (CID 91524996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).