diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate

C14H19F3O4 — CID 11358738

IUPACdiethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate
SMILESC=CCC(CC(=C)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H19F3O4/c1-5-8-13(11(18)20-6-2,12(19)21-7-3)9-10(4)14(15,16)17/h5H,1,4,6-9H2,2-3H3
InChIKeyMTRZXZIBIMWQAM-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.18
Rot. Bonds8

About diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate

diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate (PubChem CID 11358738) has the molecular formula C14H19F3O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate
PubChem CID11358738
Molecular FormulaC14H19F3O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC Namediethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate
SMILESC=CCC(CC(=C)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H19F3O4/c1-5-8-13(11(18)20-6-2,12(19)21-7-3)9-10(4)14(15,16)17/h5H,1,4,6-9H2,2-3H3
InChIKeyMTRZXZIBIMWQAM-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.18
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-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate (CID 11358738) is diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate is C=CCC(CC(=C)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate?
The InChIKey is MTRZXZIBIMWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O4/c1-5-8-13(11(18)20-6-2,12(19)21-7-3)9-10(4)14(15,16)17/h5H,1,4,6-9H2,2-3H3.
What are the key properties of diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate?
diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate has a molecular weight of 308.30 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-2-enyl-2-[2-(trifluoromethyl)prop-2-enyl]propanedioate is sourced from PubChem (CID 11358738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).