diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate

C13H23FO4 — CID 3029214

IUPACdiethyl 2-ethyl-2-(4-fluorobutyl)propanedioate
SMILESCCOC(=O)C(CC)(CCCCF)C(=O)OCC
InChIInChI=1S/C13H23FO4/c1-4-13(9-7-8-10-14,11(15)17-5-2)12(16)18-6-3/h4-10H2,1-3H3
InChIKeyBVAFECJVDFZAJS-UHFFFAOYSA-N
MW262.32 g/mol
LogP2.65
Rot. Bonds9

About diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate

diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate (PubChem CID 3029214) has the molecular formula C13H23FO4 and a molecular weight of 262.32 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(4-fluorobutyl)propanedioate
PubChem CID3029214
Molecular FormulaC13H23FO4
Molecular Weight262.32 g/mol
Exact Mass262.16
IUPAC Namediethyl 2-ethyl-2-(4-fluorobutyl)propanedioate
SMILESCCOC(=O)C(CC)(CCCCF)C(=O)OCC
InChIInChI=1S/C13H23FO4/c1-4-13(9-7-8-10-14,11(15)17-5-2)12(16)18-6-3/h4-10H2,1-3H3
InChIKeyBVAFECJVDFZAJS-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate (CID 3029214) is diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate is CCOC(=O)C(CC)(CCCCF)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate?
The InChIKey is BVAFECJVDFZAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO4/c1-4-13(9-7-8-10-14,11(15)17-5-2)12(16)18-6-3/h4-10H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate?
diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate has a molecular weight of 262.32 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(4-fluorobutyl)propanedioate is sourced from PubChem (CID 3029214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).