acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate

C9H13FO5 — CID 98077783

IUPACacetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
SMILESCC(=O)OC(=O)C(=O)[C@H](F)[C@@H](O)C(C)C
InChIInChI=1S/C9H13FO5/c1-4(2)7(12)6(10)8(13)9(14)15-5(3)11/h4,6-7,12H,1-3H3/t6-,7+/m1/s1
InChIKeyYJQAIOCELGPLSE-RQJHMYQMSA-N
MW220.20 g/mol
LogP0.00
Rot. Bonds4

About acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate

acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate (PubChem CID 98077783) has the molecular formula C9H13FO5 and a molecular weight of 220.20 g/mol. Its IUPAC name is acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate.

Molecular Properties

Compound Nameacetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
PubChem CID98077783
Molecular FormulaC9H13FO5
Molecular Weight220.20 g/mol
Exact Mass220.07
IUPAC Nameacetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate
SMILESCC(=O)OC(=O)C(=O)[C@H](F)[C@@H](O)C(C)C
InChIInChI=1S/C9H13FO5/c1-4(2)7(12)6(10)8(13)9(14)15-5(3)11/h4,6-7,12H,1-3H3/t6-,7+/m1/s1
InChIKeyYJQAIOCELGPLSE-RQJHMYQMSA-N
XLogP0.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyl 3-methyl-2-oxobutanoate
CID 154209478
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;chromium
CID 160975167
alumane;diacetyl oxalate
CID 173325871
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337
acetyl 3-chloro-2-oxopentanoate
CID 175241651
calcium;acetyl 2-oxopropanoate;alumane;hydride
CID 174860382
acetyl acetate;(2,2-difluoroacetyl) 2,2-difluoroacetate
CID 138487965
acetyl 2-oxopropanoate;trichloroalumane
CID 174672999
3-fluorobutan-2-yl acetate
CID 15210783

Frequently Asked Questions

What is the IUPAC name of acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate?
The IUPAC name of acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate (CID 98077783) is acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate.
What is the SMILES notation for acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate?
The canonical SMILES for acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate is CC(=O)OC(=O)C(=O)[C@H](F)[C@@H](O)C(C)C.
What is the InChIKey of acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate?
The InChIKey is YJQAIOCELGPLSE-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13FO5/c1-4(2)7(12)6(10)8(13)9(14)15-5(3)11/h4,6-7,12H,1-3H3/t6-,7+/m1/s1.
What are the key properties of acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate?
acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate has a molecular weight of 220.20 g/mol, XLogP of 0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (3R,4S)-3-fluoro-4-hydroxy-5-methyl-2-oxohexanoate is sourced from PubChem (CID 98077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).