ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate

C9H15FO3 — CID 14249553

IUPACethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(F)C(=O)C(C)(C)C
InChIInChI=1S/C9H15FO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3
InChIKeyHLQMJVMMMPTQEG-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate

ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate (PubChem CID 14249553) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate
PubChem CID14249553
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Nameethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(F)C(=O)C(C)(C)C
InChIInChI=1S/C9H15FO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3
InChIKeyHLQMJVMMMPTQEG-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate 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 ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate (CID 14249553) is ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate is CCOC(=O)C(F)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate?
The InChIKey is HLQMJVMMMPTQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3/c1-5-13-8(12)6(10)7(11)9(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate?
ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate has a molecular weight of 190.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 14249553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).