methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate

C21H37NO4Si — CID 90475554

About methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate

methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate (PubChem CID 90475554) has the molecular formula C21H37NO4Si and a molecular weight of 395.62 g/mol. Its IUPAC name is methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate
• PubChem CID: 90475554
• Molecular Formula: C21H37NO4Si
• Molecular Weight: 395.62 g/mol
• Exact Mass: 395.25
• IUPAC Name: methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate
• SMILES: CCCCC[C@@H](/C=C/C1=C(CCC(=O)OC)/C(=N/OC)CC1)O[Si](C)(C)C
• InChI: InChI=1S/C21H37NO4Si/c1-7-8-9-10-18(26-27(4,5)6)13-11-17-12-15-20(22-25-3)19(17)14-16-21(23)24-2/h11,13,18H,7-10,12,14-16H2,1-6H3/b13-11+,22-20+/t18-/m0/s1
• InChIKey: QLZYEYVOOHYNHB-ZXDWXFKMSA-N
• XLogP: 5.39
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.62
LogP ≤ 5	5.39
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate?

The IUPAC name of methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate (CID 90475554) is methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate.

What is the SMILES notation for methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate?

The canonical SMILES for methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate is CCCCC[C@@H](/C=C/C1=C(CCC(=O)OC)/C(=N/OC)CC1)O[Si](C)(C)C.

What is the InChIKey of methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate?

The InChIKey is QLZYEYVOOHYNHB-ZXDWXFKMSA-N. The full InChI is InChI=1S/C21H37NO4Si/c1-7-8-9-10-18(26-27(4,5)6)13-11-17-12-15-20(22-25-3)19(17)14-16-21(23)24-2/h11,13,18H,7-10,12,14-16H2,1-6H3/b13-11+,22-20+/t18-/m0/s1.

What are the key properties of methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate?

methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate has a molecular weight of 395.62 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5E)-5-methoxyimino-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]propanoate is sourced from PubChem (CID 90475554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).