diethyl 2-ethyl-2-fluoropropanedioate

C9H15FO4 — CID 12847397

IUPACdiethyl 2-ethyl-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(CC)C(=O)OCC
InChIInChI=1S/C9H15FO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3
InChIKeyAGKXLOQGNAMZSQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.23
Rot. Bonds5

About diethyl 2-ethyl-2-fluoropropanedioate

diethyl 2-ethyl-2-fluoropropanedioate (PubChem CID 12847397) has the molecular formula C9H15FO4 and a molecular weight of 206.21 g/mol. Its IUPAC name is diethyl 2-ethyl-2-fluoropropanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-fluoropropanedioate
PubChem CID12847397
Molecular FormulaC9H15FO4
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Namediethyl 2-ethyl-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(CC)C(=O)OCC
InChIInChI=1S/C9H15FO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3
InChIKeyAGKXLOQGNAMZSQ-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.23
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 fluoromalonate
CID 12702
Diethyl ethylmalonate
CID 8610
Diethyl cyclopropane-1,1-dicarboxylate
CID 73790
1,3-Diethyl 2-acetylpropanedioate
CID 136365
Diethyl isopropylmalonate
CID 12966
Diethyl 2-fluoro-2-methylmalonate
CID 13061046
Diethyl ethylmethylmalonate
CID 16293
Ethylmalonic acid dibutyl ester
CID 575560
Ethylmalonic acid dipropyl ester
CID 593837
Ethyl 2-fluoro-2-methyl-3-oxobutanoate
CID 10953829
2-(Ethoxycarbonyl)butanoate
CID 18959034
Dibutyl 2-fluoropropanedioate
CID 329058

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-fluoropropanedioate?
The IUPAC name of diethyl 2-ethyl-2-fluoropropanedioate (CID 12847397) is diethyl 2-ethyl-2-fluoropropanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-fluoropropanedioate?
The canonical SMILES for diethyl 2-ethyl-2-fluoropropanedioate is CCOC(=O)C(F)(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-fluoropropanedioate?
The InChIKey is AGKXLOQGNAMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO4/c1-4-9(10,7(11)13-5-2)8(12)14-6-3/h4-6H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-fluoropropanedioate?
diethyl 2-ethyl-2-fluoropropanedioate has a molecular weight of 206.21 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-fluoropropanedioate is sourced from PubChem (CID 12847397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).