[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide

C5H7BF3O2- — CID 131235337

IUPAC[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide
SMILESCCOC(=O)/C=C/[B-](F)(F)F
InChIInChI=1S/C5H7BF3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/q-1/b4-3+
InChIKeyQJJIIHALPIGSBV-ONEGZZNKSA-N
MW166.92 g/mol
LogP1.49
Rot. Bonds3

About [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide

[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide (PubChem CID 131235337) has the molecular formula C5H7BF3O2- and a molecular weight of 166.92 g/mol. Its IUPAC name is [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide.

Molecular Properties

Compound Name[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide
PubChem CID131235337
Molecular FormulaC5H7BF3O2-
Molecular Weight166.92 g/mol
Exact Mass167.05
IUPAC Name[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide
SMILESCCOC(=O)/C=C/[B-](F)(F)F
InChIInChI=1S/C5H7BF3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/q-1/b4-3+
InChIKeyQJJIIHALPIGSBV-ONEGZZNKSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.92
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-but-2-enoate;methanamine
CID 88817268
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
[(E)-3-ethoxycarbonyloxyprop-1-enyl]-trifluoroboranuide
CID 56954905
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide?
The IUPAC name of [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide (CID 131235337) is [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide.
What is the SMILES notation for [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide?
The canonical SMILES for [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide is CCOC(=O)/C=C/[B-](F)(F)F.
What is the InChIKey of [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide?
The InChIKey is QJJIIHALPIGSBV-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7BF3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/q-1/b4-3+.
What are the key properties of [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide?
[(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide has a molecular weight of 166.92 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethoxy-3-oxoprop-1-enyl]-trifluoroboranuide is sourced from PubChem (CID 131235337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).