dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate

C12H15F3O4 — CID 14245368

IUPACdimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C12H15F3O4/c1-10(2)7(5-6-11(13,14)15)12(10,8(16)18-3)9(17)19-4/h5-7H,1-4H3/b6-5+
InChIKeyJJQZYTKADSTIFJ-AATRIKPKSA-N
MW280.24 g/mol
LogP2.09
Rot. Bonds3

About dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 14245368) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID14245368
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Namedimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C(/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C12H15F3O4/c1-10(2)7(5-6-11(13,14)15)12(10,8(16)18-3)9(17)19-4/h5-7H,1-4H3/b6-5+
InChIKeyJJQZYTKADSTIFJ-AATRIKPKSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.09
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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Related Compounds

1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
trans-methyl (1R,3R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 91389693
trans-methyl (1R,3R)-3-[(E)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70150003
cis-methyl (1R,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 14245370
2-Vinylcyclopropane-1,1-dicarboxylic acid bis(2,2,2-trifluoroethyl) ester
CID 53493941
trans-methyl (1S,3R)-2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
CID 134975730
Dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166439840
methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 176421962
Dimethyl bicyclo[3.1.0]hex-2-ene-6,6-dicarboxylate
CID 320841
dimethyl 2-[(E)-3-cyclopropylprop-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 10978399
dimethyl 2-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopropane-1,1-dicarboxylate
CID 12772403
dimethyl 2-[(E)-3-cyclopropyl-2-methylprop-2-enyl]-2-prop-2-enylpropanedioate
CID 101945243

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate (CID 14245368) is dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C(/C=C/C(F)(F)F)C1(C)C.
What is the InChIKey of dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is JJQZYTKADSTIFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-10(2)7(5-6-11(13,14)15)12(10,8(16)18-3)9(17)19-4/h5-7H,1-4H3/b6-5+.
What are the key properties of dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 280.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 14245368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).