tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one

C30H54O3Si — CID 157269136

IUPACtert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
SMILESC/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO.CC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34OSi.C14H20O2/c1-10-11-12-13-14(15(2,3)4)17-18(8,9)16(5,6)7;1-2-13-12(9-10-14(13)16)8-6-4-3-5-7-11-15/h11-12,14H,10,13H2,1-9H3;2,4,6,9-10,12,15H,3,5,7-8,11H2,1H3/b12-11-;6-4-,13-2+/t14-;12-/m00/s1
InChIKeyAYIHXQAQUVSVQW-TZQBKOJSSA-N
MW490.85 g/mol
LogP8.58
Rot. Bonds11

About tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one

tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (PubChem CID 157269136) has the molecular formula C30H54O3Si and a molecular weight of 490.85 g/mol. Its IUPAC name is tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Nametert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
PubChem CID157269136
Molecular FormulaC30H54O3Si
Molecular Weight490.85 g/mol
Exact Mass490.38
IUPAC Nametert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one
SMILESC/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO.CC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H34OSi.C14H20O2/c1-10-11-12-13-14(15(2,3)4)17-18(8,9)16(5,6)7;1-2-13-12(9-10-14(13)16)8-6-4-3-5-7-11-15/h11-12,14H,10,13H2,1-9H3;2,4,6,9-10,12,15H,3,5,7-8,11H2,1H3/b12-11-;6-4-,13-2+/t14-;12-/m00/s1
InChIKeyAYIHXQAQUVSVQW-TZQBKOJSSA-N
XLogP8.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.85
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one (CID 157269136) is tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCCO.CC/C=C\C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?
The InChIKey is AYIHXQAQUVSVQW-TZQBKOJSSA-N. The full InChI is InChI=1S/C16H34OSi.C14H20O2/c1-10-11-12-13-14(15(2,3)4)17-18(8,9)16(5,6)7;1-2-13-12(9-10-14(13)16)8-6-4-3-5-7-11-15/h11-12,14H,10,13H2,1-9H3;2,4,6,9-10,12,15H,3,5,7-8,11H2,1H3/b12-11-;6-4-,13-2+/t14-;12-/m00/s1.
What are the key properties of tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one?
tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one has a molecular weight of 490.85 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z,3S)-2,2-dimethyloct-5-en-3-yl]oxy-dimethylsilane;(4S,5E)-5-ethylidene-4-[(Z)-7-hydroxyhept-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 157269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).