3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid

C14H25F3O5Si2 — CID 91152393

IUPAC3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCCC(OC(=O)C(=CC(=O)O)CC(F)(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C14H25F3O5Si2/c1-7-12(24(5,6)22-23(2,3)4)21-13(20)10(8-11(18)19)9-14(15,16)17/h8,12H,7,9H2,1-6H3,(H,18,19)
InChIKeyIKXFGYWGIQHSHI-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.87
Rot. Bonds8

About 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid

3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid (PubChem CID 91152393) has the molecular formula C14H25F3O5Si2 and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid.

Molecular Properties

Compound Name3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid
PubChem CID91152393
Molecular FormulaC14H25F3O5Si2
Molecular Weight386.52 g/mol
Exact Mass386.12
IUPAC Name3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid
SMILESCCC(OC(=O)C(=CC(=O)O)CC(F)(F)F)[Si](C)(C)O[Si](C)(C)C
InChIInChI=1S/C14H25F3O5Si2/c1-7-12(24(5,6)22-23(2,3)4)21-13(20)10(8-11(18)19)9-14(15,16)17/h8,12H,7,9H2,1-6H3,(H,18,19)
InChIKeyIKXFGYWGIQHSHI-UHFFFAOYSA-N
XLogP3.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,2,3,3,4,4,5,5-Octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
CID 54033881
2-[Methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid
CID 54218123
4-[Dimethyl(trimethylsilyloxy)silyl]-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)hex-2-enoic acid
CID 54501260
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
CID 54531042
3-(1,1,1,3,3,3-Hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid
CID 54552337
5-Methoxycarbonylhexa-2,5-dienoic acid;2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 87834460
(Z)-2-[methyl-bis(trimethylsilyloxy)silyl]-3-(2,2,2-trifluoroethoxycarbonyl)hex-2-enoic acid
CID 88483885
5,5,5-Trifluoro-3-[3-tris(trimethylsilyloxy)silylpropoxycarbonyl]pent-2-enoic acid
CID 91145717
5,5,5-Trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid
CID 91302118
2-(1,1,1,2,3,3-Hexafluoropropan-2-yl)-4-oxo-4-[3-tris(trimethylsilyloxy)silylpropoxy]but-2-enoic acid
CID 91568808
(E)-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
CID 162319745
(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
CID 162339077

Frequently Asked Questions

What is the IUPAC name of 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid?
The IUPAC name of 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid (CID 91152393) is 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid.
What is the SMILES notation for 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid?
The canonical SMILES for 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid is CCC(OC(=O)C(=CC(=O)O)CC(F)(F)F)[Si](C)(C)O[Si](C)(C)C.
What is the InChIKey of 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid?
The InChIKey is IKXFGYWGIQHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O5Si2/c1-7-12(24(5,6)22-23(2,3)4)21-13(20)10(8-11(18)19)9-14(15,16)17/h8,12H,7,9H2,1-6H3,(H,18,19).
What are the key properties of 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid?
3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid has a molecular weight of 386.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[dimethyl(trimethylsilyloxy)silyl]propoxycarbonyl]-5,5,5-trifluoropent-2-enoic acid is sourced from PubChem (CID 91152393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).