(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane

C45H90O7Si2 — CID 160991417

About (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane

(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane (PubChem CID 160991417) has the molecular formula C45H90O7Si2 and a molecular weight of 799.38 g/mol. Its IUPAC name is (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane.

Molecular Properties

• Compound Name: (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane
• PubChem CID: 160991417
• Molecular Formula: C45H90O7Si2
• Molecular Weight: 799.38 g/mol
• Exact Mass: 798.62
• IUPAC Name: (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane
• SMILES: C.C.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC/C=C(\C)C(=O)OCC.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.C=C(C)C(=O)OCC
• InChI: InChI=1S/C21H40O3Si.C16H32O2Si.C6H10O2.2CH4/c1-11-16(3)19(24-25(9,10)21(6,7)8)17(4)14-13-15-18(5)20(22)23-12-2;1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6;1-4-8-6(7)5(2)3;;/h11,15,17,19H,12-14H2,1-10H3;9,12,14-15H,10-11H2,1-8H3;2,4H2,1,3H3;2*1H4/b16-11+,18-15+;13-9+;;;/t17-,19+;14-,15+;;;/m00.../s1
• InChIKey: TURITECRDQOGIX-UNEPACQESA-N
• XLogP: 13.62
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.38
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane?

The IUPAC name of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane (CID 160991417) is (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane.

What is the SMILES notation for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane?

The canonical SMILES for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane is C.C.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC/C=C(\C)C(=O)OCC.C/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC=O.C=C(C)C(=O)OCC.

What is the InChIKey of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane?

The InChIKey is TURITECRDQOGIX-UNEPACQESA-N. The full InChI is InChI=1S/C21H40O3Si.C16H32O2Si.C6H10O2.2CH4/c1-11-16(3)19(24-25(9,10)21(6,7)8)17(4)14-13-15-18(5)20(22)23-12-2;1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6;1-4-8-6(7)5(2)3;;/h11,15,17,19H,12-14H2,1-10H3;9,12,14-15H,10-11H2,1-8H3;2,4H2,1,3H3;2*1H4/b16-11+,18-15+;13-9+;;;/t17-,19+;14-,15+;;;/m00.../s1.

What are the key properties of (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane?

(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane has a molecular weight of 799.38 g/mol, XLogP of 13.62, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;ethyl (2E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyldeca-2,8-dienoate;ethyl 2-methylprop-2-enoate;methane is sourced from PubChem (CID 160991417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).