tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane

C37H61F3O3Si2 — CID 90846905

IUPACtert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane
SMILESCC(C)(C)CC(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C33H52O3Si.C4H9F3Si/c1-31(2,3)26-27(30(34)36-32(4,5)6)20-14-10-11-19-25-35-37(33(7,8)9,28-21-15-12-16-22-28)29-23-17-13-18-24-29;1-8(2,3)4(5,6)7/h12-13,15-18,21-24,27H,10-11,14,19-20,25-26H2,1-9H3;1-3H3
InChIKeyAPCWMJDQULDAEK-UHFFFAOYSA-N
MW667.06 g/mol
LogP10.33
Rot. Bonds12

About tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane

tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane (PubChem CID 90846905) has the molecular formula C37H61F3O3Si2 and a molecular weight of 667.06 g/mol. Its IUPAC name is tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane.

Molecular Properties

Compound Nametert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane
PubChem CID90846905
Molecular FormulaC37H61F3O3Si2
Molecular Weight667.06 g/mol
Exact Mass666.41
IUPAC Nametert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane
SMILESCC(C)(C)CC(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C33H52O3Si.C4H9F3Si/c1-31(2,3)26-27(30(34)36-32(4,5)6)20-14-10-11-19-25-35-37(33(7,8)9,28-21-15-12-16-22-28)29-23-17-13-18-24-29;1-8(2,3)4(5,6)7/h12-13,15-18,21-24,27H,10-11,14,19-20,25-26H2,1-9H3;1-3H3
InChIKeyAPCWMJDQULDAEK-UHFFFAOYSA-N
XLogP10.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 510.33
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'}

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Related Compounds

9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
CID 91123549
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
tert-butyl N-[(2S)-15-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypentadecan-2-yl]carbamate
CID 162511256
tert-butyl N-[6-[tert-butyl(diphenyl)silyl]oxyhexan-2-ylamino]carbamate
CID 59734160
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane?
The IUPAC name of tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane (CID 90846905) is tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane.
What is the SMILES notation for tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane?
The canonical SMILES for tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane is CC(C)(C)CC(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.C[Si](C)(C)C(F)(F)F.
What is the InChIKey of tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane?
The InChIKey is APCWMJDQULDAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O3Si.C4H9F3Si/c1-31(2,3)26-27(30(34)36-32(4,5)6)20-14-10-11-19-25-35-37(33(7,8)9,28-21-15-12-16-22-28)29-23-17-13-18-24-29;1-8(2,3)4(5,6)7/h12-13,15-18,21-24,27H,10-11,14,19-20,25-26H2,1-9H3;1-3H3.
What are the key properties of tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane?
tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane has a molecular weight of 667.06 g/mol, XLogP of 10.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 90846905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).