ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate

C35H62O5Si — CID 102142229

About ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate

ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate (PubChem CID 102142229) has the molecular formula C35H62O5Si and a molecular weight of 590.96 g/mol. Its IUPAC name is ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
• PubChem CID: 102142229
• Molecular Formula: C35H62O5Si
• Molecular Weight: 590.96 g/mol
• Exact Mass: 590.44
• IUPAC Name: ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](CCCCCCCCCCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1
• InChI: InChI=1S/C35H62O5Si/c1-9-38-34(36)28-27-33(39-29-31-23-25-32(37-6)26-24-31)22-20-18-16-14-12-10-11-13-15-17-19-21-30(2)40-41(7,8)35(3,4)5/h23-28,30,33H,9-22,29H2,1-8H3/b28-27+/t30-,33-/m1/s1
• InChIKey: AXWFKHGXKGYWAQ-FOLQRWNASA-N
• XLogP: 10.18
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.96
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate?

The IUPAC name of ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate (CID 102142229) is ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate.

What is the SMILES notation for ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate?

The canonical SMILES for ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate is CCOC(=O)/C=C/[C@@H](CCCCCCCCCCCCC[C@@H](C)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1.

What is the InChIKey of ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate?

The InChIKey is AXWFKHGXKGYWAQ-FOLQRWNASA-N. The full InChI is InChI=1S/C35H62O5Si/c1-9-38-34(36)28-27-33(39-29-31-23-25-32(37-6)26-24-31)22-20-18-16-14-12-10-11-13-15-17-19-21-30(2)40-41(7,8)35(3,4)5/h23-28,30,33H,9-22,29H2,1-8H3/b28-27+/t30-,33-/m1/s1.

What are the key properties of ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate?

ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate has a molecular weight of 590.96 g/mol, XLogP of 10.18, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]nonadec-2-enoate is sourced from PubChem (CID 102142229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).