16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen

C70H114O4Si2 — CID 158614874

IUPAC16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen
SMILESC.CC(CCCCCCCCCCC#CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(CCCCCCCCCCCC/C=C\CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[H][H]
InChIInChI=1S/C36H58O2Si.C33H50O2Si.CH4.H2/c1-33(27-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26-32-37)38-39(36(2,3)4,34-28-22-19-23-29-34)35-30-24-20-25-31-35;1-30(24-18-14-12-10-8-6-5-7-9-11-13-15-23-29-34)35-36(33(2,3)4,31-25-19-16-20-26-31)32-27-21-17-22-28-32;;/h12,14,19-20,22-25,28-31,33,37H,5-11,13,15-18,21,26-27,32H2,1-4H3;16-17,19-22,25-28,30,34H,5-10,12,14-15,18,23-24,29H2,1-4H3;1H4;1H/b14-12-;;;
InChIKeyHXGPSXMHMDDHPE-KKAKHKORSA-N
MW1075.85 g/mol
LogP17.86
Rot. Bonds37

About 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen

16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen (PubChem CID 158614874) has the molecular formula C70H114O4Si2 and a molecular weight of 1075.85 g/mol. Its IUPAC name is 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen.

Molecular Properties

Compound Name16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen
PubChem CID158614874
Molecular FormulaC70H114O4Si2
Molecular Weight1075.85 g/mol
Exact Mass1074.83
IUPAC Name16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen
SMILESC.CC(CCCCCCCCCCC#CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(CCCCCCCCCCCC/C=C\CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[H][H]
InChIInChI=1S/C36H58O2Si.C33H50O2Si.CH4.H2/c1-33(27-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26-32-37)38-39(36(2,3)4,34-28-22-19-23-29-34)35-30-24-20-25-31-35;1-30(24-18-14-12-10-8-6-5-7-9-11-13-15-23-29-34)35-36(33(2,3)4,31-25-19-16-20-26-31)32-27-21-17-22-28-32;;/h12,14,19-20,22-25,28-31,33,37H,5-11,13,15-18,21,26-27,32H2,1-4H3;16-17,19-22,25-28,30,34H,5-10,12,14-15,18,23-24,29H2,1-4H3;1H4;1H/b14-12-;;;
InChIKeyHXGPSXMHMDDHPE-KKAKHKORSA-N
XLogP17.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.85
LogP ≤ 517.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
(17S)-17-[tert-butyl(diphenyl)silyl]oxyoctadeca-4,12-diyn-1-ol
CID 153316530
(Z)-18-[tert-butyl(diphenyl)silyl]oxyicos-14-en-1-ol
CID 153316540
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
(Z)-11-[tert-butyl(diphenyl)silyl]oxyundec-5-en-1-ol
CID 90098390
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-2-methyloct-2-en-1-ol
CID 16754110
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
tert-butyl-[(2S)-5-iodopentan-2-yl]oxy-diphenylsilane
CID 122389486
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775

Frequently Asked Questions

What is the IUPAC name of 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen?
The IUPAC name of 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen (CID 158614874) is 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen.
What is the SMILES notation for 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen?
The canonical SMILES for 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen is C.CC(CCCCCCCCCCC#CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(CCCCCCCCCCCC/C=C\CCCCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.[H][H].
What is the InChIKey of 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen?
The InChIKey is HXGPSXMHMDDHPE-KKAKHKORSA-N. The full InChI is InChI=1S/C36H58O2Si.C33H50O2Si.CH4.H2/c1-33(27-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-26-32-37)38-39(36(2,3)4,34-28-22-19-23-29-34)35-30-24-20-25-31-35;1-30(24-18-14-12-10-8-6-5-7-9-11-13-15-23-29-34)35-36(33(2,3)4,31-25-19-16-20-26-31)32-27-21-17-22-28-32;;/h12,14,19-20,22-25,28-31,33,37H,5-11,13,15-18,21,26-27,32H2,1-4H3;16-17,19-22,25-28,30,34H,5-10,12,14-15,18,23-24,29H2,1-4H3;1H4;1H/b14-12-;;;.
What are the key properties of 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen?
16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen has a molecular weight of 1075.85 g/mol, XLogP of 17.86, 37 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[tert-butyl(diphenyl)silyl]oxyheptadec-4-yn-1-ol;(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol;methane;molecular hydrogen is sourced from PubChem (CID 158614874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).