(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one

C42H76O5Si2 — CID 160981265

About (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one

(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one (PubChem CID 160981265) has the molecular formula C42H76O5Si2 and a molecular weight of 717.24 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
• PubChem CID: 160981265
• Molecular Formula: C42H76O5Si2
• Molecular Weight: 717.24 g/mol
• Exact Mass: 716.52
• IUPAC Name: (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one
• SMILES: C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1
• InChI: InChI=1S/C22H38O2Si.C14H30O2Si.C6H8O/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;1-5-2-3-6(7)4-5/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3;12-13H,7-11H2,1-6H3;2-3,5H,4H2,1H3/b20-16+;;/t18-,19-;13-;5-/m000/s1
• InChIKey: SZNVYVHSSZAAMU-HCTMLUSMSA-N
• XLogP: 12.30
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.24
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?

The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one (CID 160981265) is (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one.

What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?

The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one is C=CC[C@H]1C=CC(=O)/C1=C/C[C@H](CCCCC)O[Si](C)(C)C(C)(C)C.CCCCC[C@@H](CC=O)O[Si](C)(C)C(C)(C)C.C[C@H]1C=CC(=O)C1.

What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?

The InChIKey is SZNVYVHSSZAAMU-HCTMLUSMSA-N. The full InChI is InChI=1S/C22H38O2Si.C14H30O2Si.C6H8O/c1-8-10-11-13-19(24-25(6,7)22(3,4)5)15-16-20-18(12-9-2)14-17-21(20)23;1-7-8-9-10-13(11-12-15)16-17(5,6)14(2,3)4;1-5-2-3-6(7)4-5/h9,14,16-19H,2,8,10-13,15H2,1,3-7H3;12-13H,7-11H2,1-6H3;2-3,5H,4H2,1H3/b20-16+;;/t18-,19-;13-;5-/m000/s1.

What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one?

(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one has a molecular weight of 717.24 g/mol, XLogP of 12.30, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal;(4S,5E)-5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctylidene]-4-prop-2-enylcyclopent-2-en-1-one;(4R)-4-methylcyclopent-2-en-1-one is sourced from PubChem (CID 160981265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).