bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate

C17H26F3NO6 — CID 155670797

IUPACbis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate
SMILESC=C(C)C(=O)OCC[NH+](CCOC(=O)C(=C)C)CCC(F)(F)F.CC(=O)[O-]
InChIInChI=1S/C15H22F3NO4.C2H4O2/c1-11(2)13(20)22-9-7-19(6-5-15(16,17)18)8-10-23-14(21)12(3)4;1-2(3)4/h1,3,5-10H2,2,4H3;1H3,(H,3,4)
InChIKeyKTBQLZDYHMLEJU-UHFFFAOYSA-N
MW397.39 g/mol
LogP-0.18
Rot. Bonds10

About bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate

bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate (PubChem CID 155670797) has the molecular formula C17H26F3NO6 and a molecular weight of 397.39 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate
PubChem CID155670797
Molecular FormulaC17H26F3NO6
Molecular Weight397.39 g/mol
Exact Mass397.17
IUPAC Namebis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate
SMILESC=C(C)C(=O)OCC[NH+](CCOC(=O)C(=C)C)CCC(F)(F)F.CC(=O)[O-]
InChIInChI=1S/C15H22F3NO4.C2H4O2/c1-11(2)13(20)22-9-7-19(6-5-15(16,17)18)8-10-23-14(21)12(3)4;1-2(3)4/h1,3,5-10H2,2,4H3;1H3,(H,3,4)
InChIKeyKTBQLZDYHMLEJU-UHFFFAOYSA-N
XLogP-0.18
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate?
The IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate (CID 155670797) is bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate?
The canonical SMILES for bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate is C=C(C)C(=O)OCC[NH+](CCOC(=O)C(=C)C)CCC(F)(F)F.CC(=O)[O-].
What is the InChIKey of bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate?
The InChIKey is KTBQLZDYHMLEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO4.C2H4O2/c1-11(2)13(20)22-9-7-19(6-5-15(16,17)18)8-10-23-14(21)12(3)4;1-2(3)4/h1,3,5-10H2,2,4H3;1H3,(H,3,4).
What are the key properties of bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate?
bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate has a molecular weight of 397.39 g/mol, XLogP of -0.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoyloxy)ethyl]-(3,3,3-trifluoropropyl)azanium acetate is sourced from PubChem (CID 155670797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).