diethyl 2-(2-fluorobutyl)propanedioate

C11H19FO4 — CID 131711241

IUPACdiethyl 2-(2-fluorobutyl)propanedioate
SMILESCCOC(=O)C(CC(F)CC)C(=O)OCC
InChIInChI=1S/C11H19FO4/c1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyJFYMYZVMHZYXEY-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.87
Rot. Bonds7

About diethyl 2-(2-fluorobutyl)propanedioate

diethyl 2-(2-fluorobutyl)propanedioate (PubChem CID 131711241) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is diethyl 2-(2-fluorobutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-fluorobutyl)propanedioate
PubChem CID131711241
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Namediethyl 2-(2-fluorobutyl)propanedioate
SMILESCCOC(=O)C(CC(F)CC)C(=O)OCC
InChIInChI=1S/C11H19FO4/c1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3
InChIKeyJFYMYZVMHZYXEY-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl butylmethylmalonate
CID 41326
Diethyl butylmalonate
CID 67244
Diethyl hexylmalonate
CID 79385
Diethyl pentylmalonate
CID 80167
Diethyl isobutylmalonate
CID 25047
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Diethyl isopentylmalonate
CID 79384
Diethyl ethyl(1-methylbutyl)malonate
CID 95450
1,3-Diethyl 2-(3-oxobutyl)propanedioate
CID 253183
Diethyl propylmalonate
CID 16552
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 4-methyl-3-oxohexanoate
CID 13250489

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-fluorobutyl)propanedioate?
The IUPAC name of diethyl 2-(2-fluorobutyl)propanedioate (CID 131711241) is diethyl 2-(2-fluorobutyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-fluorobutyl)propanedioate?
The canonical SMILES for diethyl 2-(2-fluorobutyl)propanedioate is CCOC(=O)C(CC(F)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-fluorobutyl)propanedioate?
The InChIKey is JFYMYZVMHZYXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO4/c1-4-8(12)7-9(10(13)15-5-2)11(14)16-6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(2-fluorobutyl)propanedioate?
diethyl 2-(2-fluorobutyl)propanedioate has a molecular weight of 234.27 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-fluorobutyl)propanedioate is sourced from PubChem (CID 131711241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).