diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate

C15H18F6O4 — CID 11349366

IUPACdiethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C(F)(F)F)(C/C=C/C(F)(F)F)C(=O)OCC
InChIInChI=1S/C15H18F6O4/c1-3-24-11(22)13(12(23)25-4-2,7-5-9-14(16,17)18)8-6-10-15(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyRMSMMMNQKUDGMD-NXZHAISVSA-N
MW376.29 g/mol
LogP4.12
Rot. Bonds8

About diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate

diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate (PubChem CID 11349366) has the molecular formula C15H18F6O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate
PubChem CID11349366
Molecular FormulaC15H18F6O4
Molecular Weight376.29 g/mol
Exact Mass376.11
IUPAC Namediethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C(F)(F)F)(C/C=C/C(F)(F)F)C(=O)OCC
InChIInChI=1S/C15H18F6O4/c1-3-24-11(22)13(12(23)25-4-2,7-5-9-14(16,17)18)8-6-10-15(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+
InChIKeyRMSMMMNQKUDGMD-NXZHAISVSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate?
The IUPAC name of diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate (CID 11349366) is diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate is CCOC(=O)C(C/C=C/C(F)(F)F)(C/C=C/C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate?
The InChIKey is RMSMMMNQKUDGMD-NXZHAISVSA-N. The full InChI is InChI=1S/C15H18F6O4/c1-3-24-11(22)13(12(23)25-4-2,7-5-9-14(16,17)18)8-6-10-15(19,20)21/h5-6,9-10H,3-4,7-8H2,1-2H3/b9-5+,10-6+.
What are the key properties of diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate?
diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate has a molecular weight of 376.29 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis[(E)-4,4,4-trifluorobut-2-enyl]propanedioate is sourced from PubChem (CID 11349366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).