methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate

C29H50O4SSi — CID 57183753

About methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate (PubChem CID 57183753) has the molecular formula C29H50O4SSi and a molecular weight of 522.87 g/mol. Its IUPAC name is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate.

Molecular Properties

• Compound Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate
• PubChem CID: 57183753
• Molecular Formula: C29H50O4SSi
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.32
• IUPAC Name: methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate
• SMILES: CCCCCC(C=CC1C=C(SCC)C(=O)C1=CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H50O4SSi/c1-9-11-14-17-24(33-35(7,8)29(3,4)5)21-20-23-22-26(34-10-2)28(31)25(23)18-15-12-13-16-19-27(30)32-6/h18,20-24H,9-17,19H2,1-8H3
• InChIKey: NPOUKWLBRLFLQV-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	8.40
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate?

The IUPAC name of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate (CID 57183753) is methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate.

What is the SMILES notation for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate?

The canonical SMILES for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate is CCCCCC(C=CC1C=C(SCC)C(=O)C1=CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate?

The InChIKey is NPOUKWLBRLFLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4SSi/c1-9-11-14-17-24(33-35(7,8)29(3,4)5)21-20-23-22-26(34-10-2)28(31)25(23)18-15-12-13-16-19-27(30)32-6/h18,20-24H,9-17,19H2,1-8H3.

What are the key properties of methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate?

methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate has a molecular weight of 522.87 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3-ethylsulfanyl-2-oxocyclopent-3-en-1-ylidene]heptanoate is sourced from PubChem (CID 57183753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).