methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

C24H40O4Si — CID 91742468

About methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate

methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (PubChem CID 91742468) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
• PubChem CID: 91742468
• Molecular Formula: C24H40O4Si
• Molecular Weight: 420.67 g/mol
• Exact Mass: 420.27
• IUPAC Name: methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate
• SMILES: CCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C
• InChI: InChI=1S/C24H40O4Si/c1-6-7-10-13-21(28-29(3,4)5)18-16-20-17-19-23(25)22(20)14-11-8-9-12-15-24(26)27-2/h8,11,16,18,21H,6-7,9-10,12-15,17,19H2,1-5H3/b11-8+,18-16+/t21-/m0/s1
• InChIKey: XTDWVPYHPNOUGG-ZCBNKYHGSA-N
• XLogP: 6.29
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.67
LogP ≤ 5	6.29
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?

The IUPAC name of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate (CID 91742468) is methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate.

What is the SMILES notation for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?

The canonical SMILES for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate is CCCCC[C@@H](/C=C/C1=C(C/C=C/CCCC(=O)OC)C(=O)CC1)O[Si](C)(C)C.

What is the InChIKey of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?

The InChIKey is XTDWVPYHPNOUGG-ZCBNKYHGSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-6-7-10-13-21(28-29(3,4)5)18-16-20-17-19-23(25)22(20)14-11-8-9-12-15-24(26)27-2/h8,11,16,18,21H,6-7,9-10,12-15,17,19H2,1-5H3/b11-8+,18-16+/t21-/m0/s1.

What are the key properties of methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate?

methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate has a molecular weight of 420.67 g/mol, XLogP of 6.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-7-[5-oxo-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]cyclopenten-1-yl]hept-5-enoate is sourced from PubChem (CID 91742468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).