diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate

C13H21FO4 — CID 154714831

IUPACdiethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1C
InChIInChI=1S/C13H21FO4/c1-5-17-10(15)13(11(16)18-6-2)8-12(4,14)7-9(13)3/h9H,5-8H2,1-4H3
InChIKeyXGXOZCOPZCVPOE-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.26
Rot. Bonds4

About diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate

diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate (PubChem CID 154714831) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
PubChem CID154714831
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Namediethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1C
InChIInChI=1S/C13H21FO4/c1-5-17-10(15)13(11(16)18-6-2)8-12(4,14)7-9(13)3/h9H,5-8H2,1-4H3
InChIKeyXGXOZCOPZCVPOE-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate (CID 154714831) is diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1C.
What is the InChIKey of diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is XGXOZCOPZCVPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO4/c1-5-17-10(15)13(11(16)18-6-2)8-12(4,14)7-9(13)3/h9H,5-8H2,1-4H3.
What are the key properties of diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate?
diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 260.30 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154714831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).