dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate

C9H11F3O4 — CID 12958006

IUPACdimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-4-5-8(6(13)15-2,7(14)16-3)9(10,11)12/h4H,1,5H2,2-3H3
InChIKeyILCCJLMOLPIZDN-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.46
Rot. Bonds4

About dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate

dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate (PubChem CID 12958006) has the molecular formula C9H11F3O4 and a molecular weight of 240.18 g/mol. Its IUPAC name is dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate
PubChem CID12958006
Molecular FormulaC9H11F3O4
Molecular Weight240.18 g/mol
Exact Mass240.06
IUPAC Namedimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate
SMILESC=CCC(C(=O)OC)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C9H11F3O4/c1-4-5-8(6(13)15-2,7(14)16-3)9(10,11)12/h4H,1,5H2,2-3H3
InChIKeyILCCJLMOLPIZDN-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.46
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-prop-2-enyl-2-(trifluoromethyl)propanedioate?
The IUPAC name of dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate (CID 12958006) is dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate.
What is the SMILES notation for dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate?
The canonical SMILES for dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate is C=CCC(C(=O)OC)(C(=O)OC)C(F)(F)F.
What is the InChIKey of dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate?
The InChIKey is ILCCJLMOLPIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4/c1-4-5-8(6(13)15-2,7(14)16-3)9(10,11)12/h4H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate?
dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate has a molecular weight of 240.18 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enyl-2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 12958006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).