3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15FO4 — CID 19838861

IUPAC3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C/C(=O)OCCF)C1C(=O)O
InChIInChI=1S/C11H15FO4/c1-11(2)7(9(11)10(14)15)3-4-8(13)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyJGCYUAOPGOUGDO-ONEGZZNKSA-N
MW230.23 g/mol
LogP1.41
Rot. Bonds5

About 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19838861) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19838861
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C/C(=O)OCCF)C1C(=O)O
InChIInChI=1S/C11H15FO4/c1-11(2)7(9(11)10(14)15)3-4-8(13)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyJGCYUAOPGOUGDO-ONEGZZNKSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19838861) is 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C/C(=O)OCCF)C1C(=O)O.
What is the InChIKey of 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JGCYUAOPGOUGDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15FO4/c1-11(2)7(9(11)10(14)15)3-4-8(13)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 230.23 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19838861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).