dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate

C12H15F3O4 — CID 166439840

IUPACdimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(=C(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-6(2)8(12(13,14)15)7-5-11(7,9(16)18-3)10(17)19-4/h7H,5H2,1-4H3
InChIKeyDRYPWHXLZWSPHZ-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.24
Rot. Bonds3

About dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate

dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate (PubChem CID 166439840) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
PubChem CID166439840
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Namedimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1C(=C(C)C)C(F)(F)F
InChIInChI=1S/C12H15F3O4/c1-6(2)8(12(13,14)15)7-5-11(7,9(16)18-3)10(17)19-4/h7H,5H2,1-4H3
InChIKeyDRYPWHXLZWSPHZ-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate (CID 166439840) is dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1C(=C(C)C)C(F)(F)F.
What is the InChIKey of dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
The InChIKey is DRYPWHXLZWSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-6(2)8(12(13,14)15)7-5-11(7,9(16)18-3)10(17)19-4/h7H,5H2,1-4H3.
What are the key properties of dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate?
dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate has a molecular weight of 280.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,1,1-trifluoro-3-methylbut-2-en-2-yl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 166439840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).