diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate

C14H25FO5 — CID 131968338

IUPACdiethyl 2-(3-butoxypropyl)-2-fluoropropanedioate
SMILESCCCCOCCCC(F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H25FO5/c1-4-7-10-18-11-8-9-14(15,12(16)19-5-2)13(17)20-6-3/h4-11H2,1-3H3
InChIKeyZPRYSGMZZXGLSD-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.42
Rot. Bonds11

About diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate

diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate (PubChem CID 131968338) has the molecular formula C14H25FO5 and a molecular weight of 292.35 g/mol. Its IUPAC name is diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-butoxypropyl)-2-fluoropropanedioate
PubChem CID131968338
Molecular FormulaC14H25FO5
Molecular Weight292.35 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-(3-butoxypropyl)-2-fluoropropanedioate
SMILESCCCCOCCCC(F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H25FO5/c1-4-7-10-18-11-8-9-14(15,12(16)19-5-2)13(17)20-6-3/h4-11H2,1-3H3
InChIKeyZPRYSGMZZXGLSD-UHFFFAOYSA-N
XLogP2.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate?
The IUPAC name of diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate (CID 131968338) is diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate.
What is the SMILES notation for diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate?
The canonical SMILES for diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate is CCCCOCCCC(F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate?
The InChIKey is ZPRYSGMZZXGLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FO5/c1-4-7-10-18-11-8-9-14(15,12(16)19-5-2)13(17)20-6-3/h4-11H2,1-3H3.
What are the key properties of diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate?
diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate has a molecular weight of 292.35 g/mol, XLogP of 2.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-butoxypropyl)-2-fluoropropanedioate is sourced from PubChem (CID 131968338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).