1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

C9H11FO4 — CID 70369383

IUPAC1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(F)=CC1(C(=O)O)CC1
InChIInChI=1S/C9H11FO4/c1-2-14-7(11)6(10)5-9(3-4-9)8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyHSIZPBYFVGZXMN-UHFFFAOYSA-N
MW202.18 g/mol
LogP1.27
Rot. Bonds4

About 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid

1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 70369383) has the molecular formula C9H11FO4 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID70369383
Molecular FormulaC9H11FO4
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCOC(=O)C(F)=CC1(C(=O)O)CC1
InChIInChI=1S/C9H11FO4/c1-2-14-7(11)6(10)5-9(3-4-9)8(12)13/h5H,2-4H2,1H3,(H,12,13)
InChIKeyHSIZPBYFVGZXMN-UHFFFAOYSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 51.27
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 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid (CID 70369383) is 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is CCOC(=O)C(F)=CC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is HSIZPBYFVGZXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4/c1-2-14-7(11)6(10)5-9(3-4-9)8(12)13/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid?
1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 202.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70369383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).