ethyl 2-acetyl-6-fluoro-2-methylhexanoate

C11H19FO3 — CID 58077863

IUPACethyl 2-acetyl-6-fluoro-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCF)C(C)=O
InChIInChI=1S/C11H19FO3/c1-4-15-10(14)11(3,9(2)13)7-5-6-8-12/h4-8H2,1-3H3
InChIKeyGEUVPCDBCWZFHL-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.28
Rot. Bonds7

About ethyl 2-acetyl-6-fluoro-2-methylhexanoate

ethyl 2-acetyl-6-fluoro-2-methylhexanoate (PubChem CID 58077863) has the molecular formula C11H19FO3 and a molecular weight of 218.27 g/mol. Its IUPAC name is ethyl 2-acetyl-6-fluoro-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-6-fluoro-2-methylhexanoate
PubChem CID58077863
Molecular FormulaC11H19FO3
Molecular Weight218.27 g/mol
Exact Mass218.13
IUPAC Nameethyl 2-acetyl-6-fluoro-2-methylhexanoate
SMILESCCOC(=O)C(C)(CCCCF)C(C)=O
InChIInChI=1S/C11H19FO3/c1-4-15-10(14)11(3,9(2)13)7-5-6-8-12/h4-8H2,1-3H3
InChIKeyGEUVPCDBCWZFHL-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetylhexanoate
CID 95466
Diethyl dibutylmalonate
CID 69000
Ethyl pivaloylacetate
CID 86950
Propanedioic acid, butylethyl-, diethyl ester
CID 69001
Ethyl 1-methyl-2-oxocyclopentane-1-carboxylate
CID 227353
Ethyl 4-methyl-3-oxohexanoate
CID 13250489
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Ethyl 2-acetyl-3-oxohexanoate
CID 44670
Ethyl 2-methyl-3-oxohexanoate
CID 34537
Ethyl 1-ethyl-2-oxocyclopentane-1-carboxylate
CID 10607544
Cyclopentanecarboxylic acid, 1-fluoro-2-oxo-, ethyl ester
CID 10986766
Methyl 2-acetylhexanoate
CID 12527573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-6-fluoro-2-methylhexanoate?
The IUPAC name of ethyl 2-acetyl-6-fluoro-2-methylhexanoate (CID 58077863) is ethyl 2-acetyl-6-fluoro-2-methylhexanoate.
What is the SMILES notation for ethyl 2-acetyl-6-fluoro-2-methylhexanoate?
The canonical SMILES for ethyl 2-acetyl-6-fluoro-2-methylhexanoate is CCOC(=O)C(C)(CCCCF)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-6-fluoro-2-methylhexanoate?
The InChIKey is GEUVPCDBCWZFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO3/c1-4-15-10(14)11(3,9(2)13)7-5-6-8-12/h4-8H2,1-3H3.
What are the key properties of ethyl 2-acetyl-6-fluoro-2-methylhexanoate?
ethyl 2-acetyl-6-fluoro-2-methylhexanoate has a molecular weight of 218.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-6-fluoro-2-methylhexanoate is sourced from PubChem (CID 58077863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).