ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate

C14H17F3O4 — CID 138965632

IUPACethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(/C=C/C(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C14H17F3O4/c1-2-20-13(19)11-6-4-3-5-10(11)7-8-12(18)21-9-14(15,16)17/h7-8H,2-6,9H2,1H3/b8-7+
InChIKeyZYBAPLUTDJEOSB-BQYQJAHWSA-N
MW306.28 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate

ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate (PubChem CID 138965632) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate
PubChem CID138965632
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Nameethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(/C=C/C(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C14H17F3O4/c1-2-20-13(19)11-6-4-3-5-10(11)7-8-12(18)21-9-14(15,16)17/h7-8H,2-6,9H2,1H3/b8-7+
InChIKeyZYBAPLUTDJEOSB-BQYQJAHWSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate (CID 138965632) is ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(/C=C/C(=O)OCC(F)(F)F)CCCC1.
What is the InChIKey of ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate?
The InChIKey is ZYBAPLUTDJEOSB-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-2-20-13(19)11-6-4-3-5-10(11)7-8-12(18)21-9-14(15,16)17/h7-8H,2-6,9H2,1H3/b8-7+.
What are the key properties of ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate?
ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate has a molecular weight of 306.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 138965632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).