2-ethoxycarbonyl-2-fluoropentanoic acid

C8H13FO4 — CID 13350494

IUPAC2-ethoxycarbonyl-2-fluoropentanoic acid
SMILESCCCC(F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C8H13FO4/c1-3-5-8(9,6(10)11)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyZTGBKUPIKACTQU-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.14
Rot. Bonds5

About 2-ethoxycarbonyl-2-fluoropentanoic acid

2-ethoxycarbonyl-2-fluoropentanoic acid (PubChem CID 13350494) has the molecular formula C8H13FO4 and a molecular weight of 192.19 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-fluoropentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-fluoropentanoic acid
PubChem CID13350494
Molecular FormulaC8H13FO4
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Name2-ethoxycarbonyl-2-fluoropentanoic acid
SMILESCCCC(F)(C(=O)O)C(=O)OCC
InChIInChI=1S/C8H13FO4/c1-3-5-8(9,6(10)11)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11)
InChIKeyZTGBKUPIKACTQU-UHFFFAOYSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 2-ethoxycarbonyl-2-fluoropentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-fluoropentanoic acid (CID 13350494) is 2-ethoxycarbonyl-2-fluoropentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-fluoropentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-fluoropentanoic acid is CCCC(F)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-fluoropentanoic acid?
The InChIKey is ZTGBKUPIKACTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4/c1-3-5-8(9,6(10)11)7(12)13-4-2/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-2-fluoropentanoic acid?
2-ethoxycarbonyl-2-fluoropentanoic acid has a molecular weight of 192.19 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-fluoropentanoic acid is sourced from PubChem (CID 13350494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).