ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate

C12H13FO3 — CID 142263806

IUPACethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C(F)CC=CC=C1
InChIInChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)9-6-4-3-5-7-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyJGLGQQBBQNGBAX-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.25
Rot. Bonds4

About ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate

ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate (PubChem CID 142263806) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
PubChem CID142263806
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=C(F)CC=CC=C1
InChIInChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)9-6-4-3-5-7-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyJGLGQQBBQNGBAX-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate (CID 142263806) is ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1=C(F)CC=CC=C1.
What is the InChIKey of ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
The InChIKey is JGLGQQBBQNGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-16-12(15)8-11(14)9-6-4-3-5-7-10(9)13/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate?
ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate has a molecular weight of 224.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-fluorocyclohepta-1,4,6-trien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 142263806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).