3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17FO4 — CID 19907287

IUPAC3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17FO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+
InChIKeyAIMPFBFASFONRS-SOFGYWHQSA-N
MW244.26 g/mol
LogP2.15
Rot. Bonds5

About 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19907287) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19907287
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17FO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+
InChIKeyAIMPFBFASFONRS-SOFGYWHQSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.15
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)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19907287) is 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is AIMPFBFASFONRS-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H17FO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+.
What are the key properties of 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 244.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-fluoro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19907287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).