ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate

C9H15FO4 — CID 102276690

IUPACethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C(F)C(C)(O)CC(C)=O
InChIInChI=1S/C9H15FO4/c1-4-14-8(12)7(10)9(3,13)5-6(2)11/h7,13H,4-5H2,1-3H3
InChIKeyWSSVYIPQAIDFMR-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.62
Rot. Bonds5

About ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate

ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate (PubChem CID 102276690) has the molecular formula C9H15FO4 and a molecular weight of 206.21 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
PubChem CID102276690
Molecular FormulaC9H15FO4
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C(F)C(C)(O)CC(C)=O
InChIInChI=1S/C9H15FO4/c1-4-14-8(12)7(10)9(3,13)5-6(2)11/h7,13H,4-5H2,1-3H3
InChIKeyWSSVYIPQAIDFMR-UHFFFAOYSA-N
XLogP0.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Fluoromethyl)-3-hydroxy-5-oxohexanoic acid
CID 89804266
[3-(Fluoromethyl)-3-hydroxy-5-oxohexyl] acetate
CID 89804274
Ethyl 3-(1-fluorocyclopropyl)-3-hydroxybutanoate
CID 139414555
(2S,3R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid
CID 135035554
(2R,4R)-3-acetyloxy-2,4-dimethyl-5-oxohexanoic acid
CID 135044621
Ethyl 2-acetyl-2-fluoro-5-oxohexanoate
CID 13240937
1-Ethyl 5-methyl 2-acetyl-2-fluoropentanedioate
CID 13913585
ethyl (3S)-3-hydroxy-5-oxo-3-(trifluoromethyl)hexanoate
CID 57333192
Ethyl 2,2-difluoro-3-hydroxy-3-methylhexanoate
CID 62398780
Ethyl 2-fluoro-3-hydroxy-3-methylhexanoate
CID 79366281
Ethyl 2-fluoro-3-hydroxy-3-propylhexanoate
CID 79366551
Ethyl 2-fluoro-3-hydroxy-3,5-dimethylhexanoate
CID 79367375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate (CID 102276690) is ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate is CCOC(=O)C(F)C(C)(O)CC(C)=O.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate?
The InChIKey is WSSVYIPQAIDFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO4/c1-4-14-8(12)7(10)9(3,13)5-6(2)11/h7,13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate?
ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate has a molecular weight of 206.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-methyl-5-oxohexanoate is sourced from PubChem (CID 102276690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).