ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide

C12H16F3I3O5 — CID 159165942

IUPACethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide
SMILESC=C(C(=O)OCC)C(=O)C(F)(F)F.C=CC(=O)OCC.I.II
InChIInChI=1S/C7H7F3O3.C5H8O2.I2.HI/c1-3-13-6(12)4(2)5(11)7(8,9)10;1-3-5(6)7-4-2;1-2;/h2-3H2,1H3;3H,1,4H2,2H3;;1H
InChIKeyUDSFLVXZCFQFHD-UHFFFAOYSA-N
MW677.96 g/mol
LogP4.36
Rot. Bonds5

About ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide

ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide (PubChem CID 159165942) has the molecular formula C12H16F3I3O5 and a molecular weight of 677.96 g/mol. Its IUPAC name is ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide.

Molecular Properties

Compound Nameethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide
PubChem CID159165942
Molecular FormulaC12H16F3I3O5
Molecular Weight677.96 g/mol
Exact Mass677.81
IUPAC Nameethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide
SMILESC=C(C(=O)OCC)C(=O)C(F)(F)F.C=CC(=O)OCC.I.II
InChIInChI=1S/C7H7F3O3.C5H8O2.I2.HI/c1-3-13-6(12)4(2)5(11)7(8,9)10;1-3-5(6)7-4-2;1-2;/h2-3H2,1H3;3H,1,4H2,2H3;;1H
InChIKeyUDSFLVXZCFQFHD-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.96
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide?
The IUPAC name of ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide (CID 159165942) is ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide.
What is the SMILES notation for ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide?
The canonical SMILES for ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide is C=C(C(=O)OCC)C(=O)C(F)(F)F.C=CC(=O)OCC.I.II.
What is the InChIKey of ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide?
The InChIKey is UDSFLVXZCFQFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O3.C5H8O2.I2.HI/c1-3-13-6(12)4(2)5(11)7(8,9)10;1-3-5(6)7-4-2;1-2;/h2-3H2,1H3;3H,1,4H2,2H3;;1H.
What are the key properties of ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide?
ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide has a molecular weight of 677.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;ethyl 4,4,4-trifluoro-2-methylidene-3-oxobutanoate;molecular iodine;hydroiodide is sourced from PubChem (CID 159165942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).