butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate

C8H9F3O3 — CID 71381791

IUPACbutyl 3-oxo-2-(trifluoromethyl)prop-2-enoate
SMILESCCCCOC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-2-3-4-14-7(13)6(5-12)8(9,10)11/h2-4H2,1H3
InChIKeySYEQNGAGWLWEKP-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.65
Rot. Bonds4

About butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate

butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate (PubChem CID 71381791) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-oxo-2-(trifluoromethyl)prop-2-enoate
PubChem CID71381791
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Namebutyl 3-oxo-2-(trifluoromethyl)prop-2-enoate
SMILESCCCCOC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C8H9F3O3/c1-2-3-4-14-7(13)6(5-12)8(9,10)11/h2-4H2,1H3
InChIKeySYEQNGAGWLWEKP-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate (CID 71381791) is butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate is CCCCOC(=O)C(=C=O)C(F)(F)F.
What is the InChIKey of butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is SYEQNGAGWLWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c1-2-3-4-14-7(13)6(5-12)8(9,10)11/h2-4H2,1H3.
What are the key properties of butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate?
butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 210.15 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxo-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 71381791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).