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

C11H15F3O2 — CID 15575054

IUPACethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C11H15F3O2/c1-4-16-9(15)8-7(10(8,2)3)5-6-11(12,13)14/h5-8H,4H2,1-3H3/b6-5+
InChIKeyJWUBJTBSNQJVAA-AATRIKPKSA-N
MW236.23 g/mol
LogP2.94
Rot. Bonds3

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

ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 15575054) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID15575054
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Nameethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(/C=C/C(F)(F)F)C1(C)C
InChIInChI=1S/C11H15F3O2/c1-4-16-9(15)8-7(10(8,2)3)5-6-11(12,13)14/h5-8H,4H2,1-3H3/b6-5+
InChIKeyJWUBJTBSNQJVAA-AATRIKPKSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate (CID 15575054) is ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is CCOC(=O)C1C(/C=C/C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is JWUBJTBSNQJVAA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-4-16-9(15)8-7(10(8,2)3)5-6-11(12,13)14/h5-8H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 15575054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).