3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

C26H38O2Si — CID 5469504

IUPAC3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
SMILESCCCCCC(/C=C/C1CCC(=O)C1CC#C[Si](C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H38O2Si/c1-5-6-8-14-24(28-21-22-12-9-7-10-13-22)18-16-23-17-19-26(27)25(23)15-11-20-29(2,3)4/h7,9-10,12-13,16,18,23-25H,5-6,8,14-15,17,19,21H2,1-4H3/b18-16+
InChIKeyWVUUQBFLECODFZ-FBMGVBCBSA-N
MW410.67 g/mol
LogP6.57
Rot. Bonds10

About 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one

3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (PubChem CID 5469504) has the molecular formula C26H38O2Si and a molecular weight of 410.67 g/mol. Its IUPAC name is 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
PubChem CID5469504
Molecular FormulaC26H38O2Si
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
SMILESCCCCCC(/C=C/C1CCC(=O)C1CC#C[Si](C)(C)C)OCc1ccccc1
InChIInChI=1S/C26H38O2Si/c1-5-6-8-14-24(28-21-22-12-9-7-10-13-22)18-16-23-17-19-26(27)25(23)15-11-20-29(2,3)4/h7,9-10,12-13,16,18,23-25H,5-6,8,14-15,17,19,21H2,1-4H3/b18-16+
InChIKeyWVUUQBFLECODFZ-FBMGVBCBSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The IUPAC name of 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one (CID 5469504) is 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one.
What is the SMILES notation for 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The canonical SMILES for 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is CCCCCC(/C=C/C1CCC(=O)C1CC#C[Si](C)(C)C)OCc1ccccc1.
What is the InChIKey of 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
The InChIKey is WVUUQBFLECODFZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C26H38O2Si/c1-5-6-8-14-24(28-21-22-12-9-7-10-13-22)18-16-23-17-19-26(27)25(23)15-11-20-29(2,3)4/h7,9-10,12-13,16,18,23-25H,5-6,8,14-15,17,19,21H2,1-4H3/b18-16+.
What are the key properties of 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one?
3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one has a molecular weight of 410.67 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylmethoxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one is sourced from PubChem (CID 5469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).