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

C13H19FO4 — CID 19907282

IUPAC3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-4-5-6-18-12(17)9(14)7-8-10(11(15)16)13(8,2)3/h7-8,10H,4-6H2,1-3H3,(H,15,16)/b9-7+
InChIKeyQAKGLZFEXRAJDJ-VQHVLOKHSA-N
MW258.29 g/mol
LogP2.54
Rot. Bonds6

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

3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 19907282) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID19907282
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-4-5-6-18-12(17)9(14)7-8-10(11(15)16)13(8,2)3/h7-8,10H,4-6H2,1-3H3,(H,15,16)/b9-7+
InChIKeyQAKGLZFEXRAJDJ-VQHVLOKHSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 19907282) is 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCOC(=O)/C(F)=C\C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QAKGLZFEXRAJDJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H19FO4/c1-4-5-6-18-12(17)9(14)7-8-10(11(15)16)13(8,2)3/h7-8,10H,4-6H2,1-3H3,(H,15,16)/b9-7+.
What are the key properties of 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-butoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19907282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).