3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15FO4 — CID 13041479

IUPAC3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-
InChIKeyGNACAIQZXUOEEU-ALCCZGGFSA-N
MW230.23 g/mol
LogP1.76
Rot. Bonds4

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

3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13041479) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13041479
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-
InChIKeyGNACAIQZXUOEEU-ALCCZGGFSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.76
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-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13041479) is 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)/C(F)=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GNACAIQZXUOEEU-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-.
What are the key properties of 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 230.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13041479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).