dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

C16H17F3O4 — CID 134955442

IUPACdimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H17F3O4/c1-15(13(20)22-2,14(21)23-3)12(9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+/t12-/m0/s1
InChIKeyGVBOOHUJPMBUST-VMPCVLLUSA-N
MW330.30 g/mol
LogP3.24
Rot. Bonds5

About dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate

dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (PubChem CID 134955442) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
PubChem CID134955442
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Namedimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H17F3O4/c1-15(13(20)22-2,14(21)23-3)12(9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+/t12-/m0/s1
InChIKeyGVBOOHUJPMBUST-VMPCVLLUSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.24
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 dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate (CID 134955442) is dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is COC(=O)C(C)(C(=O)OC)[C@@H](/C=C/C(F)(F)F)c1ccccc1.
What is the InChIKey of dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
The InChIKey is GVBOOHUJPMBUST-VMPCVLLUSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-15(13(20)22-2,14(21)23-3)12(9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,12H,1-3H3/b10-9+/t12-/m0/s1.
What are the key properties of dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate?
dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate has a molecular weight of 330.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(E,1S)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 134955442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).