9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane

C34H53F3O5Si2 — CID 91123549

IUPAC9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
SMILESCC(C)(C)OC(=O)C(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)O.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C30H44O5Si.C4H9F3Si/c1-29(2,3)35-28(33)24(23-27(31)32)17-11-7-8-16-22-34-36(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26;1-8(2,3)4(5,6)7/h9-10,12-15,18-21,24H,7-8,11,16-17,22-23H2,1-6H3,(H,31,32);1-3H3
InChIKeyYFPOTQCCHJLFDK-UHFFFAOYSA-N
MW654.96 g/mol
LogP8.37
Rot. Bonds13

About 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane

9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane (PubChem CID 91123549) has the molecular formula C34H53F3O5Si2 and a molecular weight of 654.96 g/mol. Its IUPAC name is 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane.

Molecular Properties

Compound Name9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
PubChem CID91123549
Molecular FormulaC34H53F3O5Si2
Molecular Weight654.96 g/mol
Exact Mass654.34
IUPAC Name9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane
SMILESCC(C)(C)OC(=O)C(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)O.C[Si](C)(C)C(F)(F)F
InChIInChI=1S/C30H44O5Si.C4H9F3Si/c1-29(2,3)35-28(33)24(23-27(31)32)17-11-7-8-16-22-34-36(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26;1-8(2,3)4(5,6)7/h9-10,12-15,18-21,24H,7-8,11,16-17,22-23H2,1-6H3,(H,31,32);1-3H3
InChIKeyYFPOTQCCHJLFDK-UHFFFAOYSA-N
XLogP8.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-2-(2,2-dimethylpropyl)octanoate;trimethyl(trifluoromethyl)silane
CID 90846905
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
9-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 138985529
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
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
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl 3-[(2R,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]-3-hydroxypropanoate
CID 101042951
12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
(3S)-8-[tert-butyl(diphenyl)silyl]oxyoct-1-en-3-ol
CID 174143208

Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane?
The IUPAC name of 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane (CID 91123549) is 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane.
What is the SMILES notation for 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane?
The canonical SMILES for 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane is CC(C)(C)OC(=O)C(CCCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(=O)O.C[Si](C)(C)C(F)(F)F.
What is the InChIKey of 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane?
The InChIKey is YFPOTQCCHJLFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5Si.C4H9F3Si/c1-29(2,3)35-28(33)24(23-27(31)32)17-11-7-8-16-22-34-36(30(4,5)6,25-18-12-9-13-19-25)26-20-14-10-15-21-26;1-8(2,3)4(5,6)7/h9-10,12-15,18-21,24H,7-8,11,16-17,22-23H2,1-6H3,(H,31,32);1-3H3.
What are the key properties of 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane?
9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane has a molecular weight of 654.96 g/mol, XLogP of 8.37, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 91123549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).