2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

C11H12F3O4- — CID 19838858

IUPAC2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C/C(=O)OCC(F)(F)F)C1C(=O)[O-]
InChIInChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/p-1/b4-3+
InChIKeyDBCBNGIOEPKILU-ONEGZZNKSA-M
MW265.21 g/mol
LogP0.67
Rot. Bonds4

About 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate

2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 19838858) has the molecular formula C11H12F3O4- and a molecular weight of 265.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
PubChem CID19838858
Molecular FormulaC11H12F3O4-
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
SMILESCC1(C)C(/C=C/C(=O)OCC(F)(F)F)C1C(=O)[O-]
InChIInChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/p-1/b4-3+
InChIKeyDBCBNGIOEPKILU-ONEGZZNKSA-M
XLogP0.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489828
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424
3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 86743535
3-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 70304838
2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 70489261
2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154317838
cis-(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154081541
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate (CID 19838858) is 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is CC1(C)C(/C=C/C(=O)OCC(F)(F)F)C1C(=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is DBCBNGIOEPKILU-ONEGZZNKSA-M. The full InChI is InChI=1S/C11H13F3O4/c1-10(2)6(8(10)9(16)17)3-4-7(15)18-5-11(12,13)14/h3-4,6,8H,5H2,1-2H3,(H,16,17)/p-1/b4-3+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate?
2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 265.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 19838858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).