12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane

C57H82O3Si2 — CID 159544891

IUPAC12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane
SMILESCC(C)(C)[Si](OCCCCCCC#CCCCCO)(c1ccccc1)c1ccccc1.CCCCCC#CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42OSi.C28H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-21-26-30-31(29(2,3)4,27-22-17-15-18-23-27)28-24-19-16-20-25-28;1-28(2,3)31(26-20-14-12-15-21-26,27-22-16-13-17-23-27)30-25-19-11-9-7-5-4-6-8-10-18-24-29/h15-20,22-25H,5-8,11-14,21,26H2,1-4H3;12-17,20-23,29H,5,7-11,18-19,24-25H2,1-3H3
InChIKeyMERDQKGFFXAMHM-UHFFFAOYSA-N
MW871.45 g/mol
LogP12.78
Rot. Bonds24

About 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane

12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane (PubChem CID 159544891) has the molecular formula C57H82O3Si2 and a molecular weight of 871.45 g/mol. Its IUPAC name is 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane.

Molecular Properties

Compound Name12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane
PubChem CID159544891
Molecular FormulaC57H82O3Si2
Molecular Weight871.45 g/mol
Exact Mass870.58
IUPAC Name12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane
SMILESCC(C)(C)[Si](OCCCCCCC#CCCCCO)(c1ccccc1)c1ccccc1.CCCCCC#CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H42OSi.C28H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-21-26-30-31(29(2,3)4,27-22-17-15-18-23-27)28-24-19-16-20-25-28;1-28(2,3)31(26-20-14-12-15-21-26,27-22-16-13-17-23-27)30-25-19-11-9-7-5-4-6-8-10-18-24-29/h15-20,22-25H,5-8,11-14,21,26H2,1-4H3;12-17,20-23,29H,5,7-11,18-19,24-25H2,1-3H3
InChIKeyMERDQKGFFXAMHM-UHFFFAOYSA-N
XLogP12.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.45
LogP ≤ 512.78
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': 'triple_bond', 'substructure': 'N/A'}

Analyze 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane with MolForge

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Related Compounds

9-[Tert-butyl(diphenyl)silyl]oxynonan-1-ol
CID 14940128
tert-butyl-[(4E,8E)-12-[tert-butyl(diphenyl)silyl]oxydodeca-4,8-dienoxy]-diphenylsilane
CID 11858510
10-[(t-Butyldiphenylsilyl)oxy]-decane-1-ol
CID 10938547
1-Octanol, 8-[[(1,1-dimethylethyl)diphenylsilyl]oxy]-
CID 11222865
Tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorooct-7-enoxy]-diphenylsilane
CID 142754728
(3R,9R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxyheptadec-1-en-4,6-diyn-9-ol
CID 11734861
tert-butyl-[(3R,7R,11S,15R,18R,22S,26R,30R)-32-[tert-butyl(diphenyl)silyl]oxy-3,7,11,15,18,22,26,30-octamethyldotriacontoxy]-diphenylsilane
CID 14035686
3-[Dimethyl-[4-tris[4-[3-hydroxypropyl(dimethyl)silyl]phenyl]silylphenyl]silyl]propan-1-ol
CID 101780727
2,4-Bis[[tert-butyl(diphenyl)silyl]oxymethyl]penta-1,4-dien-3-ol
CID 102521382
16-[Tert-butyl(diphenyl)silyl]oxyhexadec-8-yn-7-ol
CID 134846276
(6E,8E,10E)-14-[tert-butyl(diphenyl)silyl]oxy-1-trimethylsilyltetradeca-6,8,10-trien-1-yn-3-ol
CID 134866680
10-[Tert-butyl(diphenyl)silyl]oxydec-8-yne-1,7-diol;carbon monoxide;cobalt
CID 134882633

Frequently Asked Questions

What is the IUPAC name of 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane?
The IUPAC name of 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane (CID 159544891) is 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane.
What is the SMILES notation for 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane?
The canonical SMILES for 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane is CC(C)(C)[Si](OCCCCCCC#CCCCCO)(c1ccccc1)c1ccccc1.CCCCCC#CCCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane?
The InChIKey is MERDQKGFFXAMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42OSi.C28H40O2Si/c1-5-6-7-8-9-10-11-12-13-14-21-26-30-31(29(2,3)4,27-22-17-15-18-23-27)28-24-19-16-20-25-28;1-28(2,3)31(26-20-14-12-15-21-26,27-22-16-13-17-23-27)30-25-19-11-9-7-5-4-6-8-10-18-24-29/h15-20,22-25H,5-8,11-14,21,26H2,1-4H3;12-17,20-23,29H,5,7-11,18-19,24-25H2,1-3H3.
What are the key properties of 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane?
12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane has a molecular weight of 871.45 g/mol, XLogP of 12.78, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[tert-butyl(diphenyl)silyl]oxydodec-5-yn-1-ol;tert-butyl-diphenyl-tridec-7-ynoxysilane is sourced from PubChem (CID 159544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).