methyl 3-fluoro-3-methyl-2-oxopentanoate

C7H11FO3 — CID 12947690

IUPACmethyl 3-fluoro-3-methyl-2-oxopentanoate
SMILESCCC(C)(F)C(=O)C(=O)OC
InChIInChI=1S/C7H11FO3/c1-4-7(2,8)5(9)6(10)11-3/h4H2,1-3H3
InChIKeyTZEMYHMWKHOKMT-UHFFFAOYSA-N
MW162.16 g/mol
LogP0.87
Rot. Bonds3

About methyl 3-fluoro-3-methyl-2-oxopentanoate

methyl 3-fluoro-3-methyl-2-oxopentanoate (PubChem CID 12947690) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is methyl 3-fluoro-3-methyl-2-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-fluoro-3-methyl-2-oxopentanoate
PubChem CID12947690
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Namemethyl 3-fluoro-3-methyl-2-oxopentanoate
SMILESCCC(C)(F)C(=O)C(=O)OC
InChIInChI=1S/C7H11FO3/c1-4-7(2,8)5(9)6(10)11-3/h4H2,1-3H3
InChIKeyTZEMYHMWKHOKMT-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 3-fluoro-3-methyl-2-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-oxo-3-methylpentanoate
CID 545106
Ethyl 3-methyl-2-oxopentanoate
CID 13129857
Methyl 4-methyl-2-oxopentanoate
CID 546077
Methyl 2-Oxovalerate
CID 642256
Methyl 3-fluoro-3-methyl-2-oxobutanoate
CID 12947689
Methyl 2-(1-methylcyclopropyl)-2-oxoacetate
CID 88974877
Ethyl 3-ethyl-3-fluoro-2-oxopentanoate
CID 10511871
Ethyl 3-fluoro-3-methyl-2-oxopentanoate
CID 10702419
Methyl 3-fluoro-2-oxopentanoate
CID 12947688
Methyl 3-ethyl-3-fluoro-2-oxopentanoate
CID 12947691
Ethyl 3-fluoro-2-oxopentanoate
CID 134916313
methyl (3R)-3-methyl-2-oxopentanoate
CID 642250

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-3-methyl-2-oxopentanoate?
The IUPAC name of methyl 3-fluoro-3-methyl-2-oxopentanoate (CID 12947690) is methyl 3-fluoro-3-methyl-2-oxopentanoate.
What is the SMILES notation for methyl 3-fluoro-3-methyl-2-oxopentanoate?
The canonical SMILES for methyl 3-fluoro-3-methyl-2-oxopentanoate is CCC(C)(F)C(=O)C(=O)OC.
What is the InChIKey of methyl 3-fluoro-3-methyl-2-oxopentanoate?
The InChIKey is TZEMYHMWKHOKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-4-7(2,8)5(9)6(10)11-3/h4H2,1-3H3.
What are the key properties of methyl 3-fluoro-3-methyl-2-oxopentanoate?
methyl 3-fluoro-3-methyl-2-oxopentanoate has a molecular weight of 162.16 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-3-methyl-2-oxopentanoate is sourced from PubChem (CID 12947690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).