tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane

C21H39IOSi — CID 134887168

IUPACtert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane
SMILESCC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39IOSi/c1-9-18(2)14-11-10-12-15-19(3)20(16-13-17-22)23-24(7,8)21(4,5)6/h10,12-13,15,17-18,20H,9,11,14,16H2,1-8H3/b12-10+,17-13+,19-15+/t18-,20?/m0/s1
InChIKeyPPHPMTSYICNPAE-SSRBKBCWSA-N
MW462.53 g/mol
LogP8.04
Rot. Bonds10

About tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane

tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane (PubChem CID 134887168) has the molecular formula C21H39IOSi and a molecular weight of 462.53 g/mol. Its IUPAC name is tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane
PubChem CID134887168
Molecular FormulaC21H39IOSi
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Nametert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane
SMILESCC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39IOSi/c1-9-18(2)14-11-10-12-15-19(3)20(16-13-17-22)23-24(7,8)21(4,5)6/h10,12-13,15,17-18,20H,9,11,14,16H2,1-8H3/b12-10+,17-13+,19-15+/t18-,20?/m0/s1
InChIKeyPPHPMTSYICNPAE-SSRBKBCWSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3R,4S,5E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-ethyl-1-iodo-2,6-dimethyldeca-1,5,9-trien-3-ol
CID 134953226
tert-butyl-dimethyl-[(2E,4R,5R,6E,8E,11E)-3,5,7,11-tetramethyl-12-tributylstannyldodeca-2,6,8,11-tetraen-4-yl]oxysilane
CID 11534697
tert-butyl-[(3R,4S,5Z)-2,4-dimethylocta-5,7-dien-3-yl]oxy-dimethylsilane
CID 12148323
tert-butyl-[(3R,4S,5E)-2,4-dimethylocta-5,7-dien-3-yl]oxy-dimethylsilane
CID 12148324
tert-butyl-[(1E,3R,5Z)-1-iodoundeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 13963486
tert-butyl-[(1E,5Z)-1-iodoundeca-1,5-dien-3-yl]oxy-dimethylsilane
CID 21762435
tert-butyl-[(4S,5E,7S,8R,9E)-7-ethyl-10-iodo-5,9-dimethyl-8-triethylsilyloxydeca-1,5,9-trien-4-yl]oxy-dimethylsilane
CID 102503133
triethyl-[(3E,5R,6R,7E,9R)-1-iodo-5,7,9-trimethyldodeca-3,7-dien-6-yl]oxysilane
CID 122211712
tert-butyl-[(3R,4R,5E,7E,9Z)-10-iodo-4,6,8-trimethylundeca-5,7,9-trien-3-yl]oxy-dimethylsilane
CID 134865846
tert-butyl-dimethyl-[(3R,4S,5E)-2,4,7-trimethylocta-1,5-dien-3-yl]oxysilane
CID 134896222
tert-butyl-[(E,2R,3R,4S)-1-iodo-2,4,7-trimethyloct-5-en-3-yl]oxy-dimethylsilane
CID 134933973
tert-butyl-[(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-10-iodo-3,6,8-trimethylundeca-3,7,9-trienoxy]-dimethylsilane
CID 135036510

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane (CID 134887168) is tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane is CC[C@H](C)CC/C=C/C=C(\C)C(C/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane?
The InChIKey is PPHPMTSYICNPAE-SSRBKBCWSA-N. The full InChI is InChI=1S/C21H39IOSi/c1-9-18(2)14-11-10-12-15-19(3)20(16-13-17-22)23-24(7,8)21(4,5)6/h10,12-13,15,17-18,20H,9,11,14,16H2,1-8H3/b12-10+,17-13+,19-15+/t18-,20?/m0/s1.
What are the key properties of tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane?
tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane has a molecular weight of 462.53 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1E,5E,7E,11S)-1-iodo-5,11-dimethyltrideca-1,5,7-trien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 134887168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).