diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate

C15H23F3O4 — CID 101252472

IUPACdiethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(/C=C/C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H23F3O4/c1-6-21-12(19)11(13(20)22-7-2)10(14(3,4)5)8-9-15(16,17)18/h8-11H,6-7H2,1-5H3/b9-8+
InChIKeyRJWNUWUJFQNXFS-CMDGGOBGSA-N
MW324.34 g/mol
LogP3.51
Rot. Bonds6

About diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate

diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate (PubChem CID 101252472) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate
PubChem CID101252472
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Namediethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(/C=C/C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H23F3O4/c1-6-21-12(19)11(13(20)22-7-2)10(14(3,4)5)8-9-15(16,17)18/h8-11H,6-7H2,1-5H3/b9-8+
InChIKeyRJWNUWUJFQNXFS-CMDGGOBGSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.51
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-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate (CID 101252472) is diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(/C=C/C(F)(F)F)C(C)(C)C.
What is the InChIKey of diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate?
The InChIKey is RJWNUWUJFQNXFS-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-6-21-12(19)11(13(20)22-7-2)10(14(3,4)5)8-9-15(16,17)18/h8-11H,6-7H2,1-5H3/b9-8+.
What are the key properties of diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate?
diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate has a molecular weight of 324.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6,6,6-trifluoro-2,2-dimethylhex-4-en-3-yl]propanedioate is sourced from PubChem (CID 101252472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).