2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C11H15F3O3 — CID 70489261

IUPAC2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\COCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H15F3O3/c1-10(2)7(8(10)9(15)16)4-3-5-17-6-11(12,13)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3-
InChIKeyYWFIEAROSSQJBZ-ARJAWSKDSA-N
MW252.23 g/mol
LogP2.48
Rot. Bonds5

About 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70489261) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70489261
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\COCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H15F3O3/c1-10(2)7(8(10)9(15)16)4-3-5-17-6-11(12,13)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3-
InChIKeyYWFIEAROSSQJBZ-ARJAWSKDSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 70489261) is 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)C(/C=C\COCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is YWFIEAROSSQJBZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-10(2)7(8(10)9(15)16)4-3-5-17-6-11(12,13)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3-.
What are the key properties of 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(Z)-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70489261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).