tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane

C28H52O3Si — CID 50900159

IUPACtert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane
SMILESC=CC[C@H](OC(C)OCC)[C@@H](C)[C@H](/C=C\C=C/C=C/CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O3Si/c1-11-14-15-16-17-18-19-20-21-23-27(31-32(9,10)28(6,7)8)24(4)26(22-12-2)30-25(5)29-13-3/h12,17-21,23-27H,2,11,13-16,22H2,1,3-10H3/b18-17+,20-19-,23-21-/t24-,25?,26+,27+/m1/s1
InChIKeyHXCOPJUBZJJBPL-ZJICINLPSA-N
MW464.81 g/mol
LogP8.61
Rot. Bonds17

About tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane

tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane (PubChem CID 50900159) has the molecular formula C28H52O3Si and a molecular weight of 464.81 g/mol. Its IUPAC name is tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane
PubChem CID50900159
Molecular FormulaC28H52O3Si
Molecular Weight464.81 g/mol
Exact Mass464.37
IUPAC Nametert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane
SMILESC=CC[C@H](OC(C)OCC)[C@@H](C)[C@H](/C=C\C=C/C=C/CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O3Si/c1-11-14-15-16-17-18-19-20-21-23-27(31-32(9,10)28(6,7)8)24(4)26(22-12-2)30-25(5)29-13-3/h12,17-21,23-27H,2,11,13-16,22H2,1,3-10H3/b18-17+,20-19-,23-21-/t24-,25?,26+,27+/m1/s1
InChIKeyHXCOPJUBZJJBPL-ZJICINLPSA-N
XLogP8.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.81
LogP ≤ 58.61
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane (CID 50900159) is tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane is C=CC[C@H](OC(C)OCC)[C@@H](C)[C@H](/C=C\C=C/C=C/CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane?
The InChIKey is HXCOPJUBZJJBPL-ZJICINLPSA-N. The full InChI is InChI=1S/C28H52O3Si/c1-11-14-15-16-17-18-19-20-21-23-27(31-32(9,10)28(6,7)8)24(4)26(22-12-2)30-25(5)29-13-3/h12,17-21,23-27H,2,11,13-16,22H2,1,3-10H3/b18-17+,20-19-,23-21-/t24-,25?,26+,27+/m1/s1.
What are the key properties of tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane?
tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane has a molecular weight of 464.81 g/mol, XLogP of 8.61, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5R,6S,7Z,9Z,11E)-4-(1-ethoxyethoxy)-5-methylheptadeca-1,7,9,11-tetraen-6-yl]oxy-dimethylsilane is sourced from PubChem (CID 50900159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).