4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid

C13H18F6O4Si — CID 54139346

IUPAC4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid
SMILESC[Si](C)(C)CCC(OC(=O)C=CC(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4Si/c1-24(2,3)7-6-8(23-10(22)5-4-9(20)21)11(12(14,15)16)13(17,18)19/h4-5,8,11H,6-7H2,1-3H3,(H,20,21)
InChIKeyNZZLFUMVIIVWEB-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.01
Rot. Bonds7

About 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid

4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid (PubChem CID 54139346) has the molecular formula C13H18F6O4Si and a molecular weight of 380.36 g/mol. Its IUPAC name is 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid
PubChem CID54139346
Molecular FormulaC13H18F6O4Si
Molecular Weight380.36 g/mol
Exact Mass380.09
IUPAC Name4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid
SMILESC[Si](C)(C)CCC(OC(=O)C=CC(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4Si/c1-24(2,3)7-6-8(23-10(22)5-4-9(20)21)11(12(14,15)16)13(17,18)19/h4-5,8,11H,6-7H2,1-3H3,(H,20,21)
InChIKeyNZZLFUMVIIVWEB-UHFFFAOYSA-N
XLogP4.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid with MolForge

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Related Compounds

4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid
CID 54530427
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
(E)-4-oxo-4-(1,1,1,2,2-pentafluorooctan-4-yloxy)but-2-enoic acid
CID 150003529
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4,4-dimethylpentan-3-yl)oxybut-2-enoic acid
CID 139640278
(Z)-4-oxo-4-(1,1,1,2,2-pentafluoro-4-methylpentan-3-yl)oxybut-2-enoic acid
CID 139640262
(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
4-(4,4,5,5,6,6,6-heptafluoro-2,2-dimethylhexan-3-yl)oxy-4-oxobut-2-enoic acid
CID 154327558
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
(E)-4-[3-[dimethyl(trimethylsilyloxy)silyl]-5,5,5-trifluoro-4-(trifluoromethyl)pentoxy]-4-oxobut-2-enoate
CID 151396302
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid (CID 54139346) is 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid is C[Si](C)(C)CCC(OC(=O)C=CC(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid?
The InChIKey is NZZLFUMVIIVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O4Si/c1-24(2,3)7-6-8(23-10(22)5-4-9(20)21)11(12(14,15)16)13(17,18)19/h4-5,8,11H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid?
4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid is sourced from PubChem (CID 54139346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).