2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate

C25H42O4Si — CID 67782312

IUPAC2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate
SMILESCCCCC=C(C(=O)OCC[Si](C)(C)C)C1C(=O)C=C[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C25H42O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-17,21,24,26H,5-11,13,18-20H2,1-4H3/b14-12+,22-15?/t21-,24?/m0/s1
InChIKeyFTLNULMRDKNPFL-IHINYSRKSA-N
MW434.69 g/mol
LogP5.85
Rot. Bonds15

About 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate

2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate (PubChem CID 67782312) has the molecular formula C25H42O4Si and a molecular weight of 434.69 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate
PubChem CID67782312
Molecular FormulaC25H42O4Si
Molecular Weight434.69 g/mol
Exact Mass434.29
IUPAC Name2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate
SMILESCCCCC=C(C(=O)OCC[Si](C)(C)C)C1C(=O)C=C[C@@H]1/C=C/CCCCCCO
InChIInChI=1S/C25H42O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-17,21,24,26H,5-11,13,18-20H2,1-4H3/b14-12+,22-15?/t21-,24?/m0/s1
InChIKeyFTLNULMRDKNPFL-IHINYSRKSA-N
XLogP5.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate (CID 67782312) is 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate is CCCCC=C(C(=O)OCC[Si](C)(C)C)C1C(=O)C=C[C@@H]1/C=C/CCCCCCO.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate?
The InChIKey is FTLNULMRDKNPFL-IHINYSRKSA-N. The full InChI is InChI=1S/C25H42O4Si/c1-5-6-11-15-22(25(28)29-19-20-30(2,3)4)24-21(16-17-23(24)27)14-12-9-7-8-10-13-18-26/h12,14-17,21,24,26H,5-11,13,18-20H2,1-4H3/b14-12+,22-15?/t21-,24?/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate?
2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate has a molecular weight of 434.69 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(2S)-2-[(E)-8-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-2-enoate is sourced from PubChem (CID 67782312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).