[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate

C8H14O4 — CID 131863701

IUPAC[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)O
InChIInChI=1S/C8H14O4/c1-5(4-9)8(6(2)10)12-7(3)11/h4-6,8,10H,1-3H3/t5-,6-,8+/m1/s1
InChIKeyILLHPVBCFUAAGA-JKMUOGBPSA-N
MW174.20 g/mol
LogP0.13
Rot. Bonds4

About [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate

[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate (PubChem CID 131863701) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
PubChem CID131863701
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
SMILESCC(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)O
InChIInChI=1S/C8H14O4/c1-5(4-9)8(6(2)10)12-7(3)11/h4-6,8,10H,1-3H3/t5-,6-,8+/m1/s1
InChIKeyILLHPVBCFUAAGA-JKMUOGBPSA-N
XLogP0.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-2,4,5-trihydroxy-1-oxohexan-3-yl] acetate
CID 139639685
[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
CID 101228585
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(2S,3R,4S)-4-acetamido-2-hydroxy-6-oxohexan-3-yl] acetate
CID 131863910
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
(2S,3S)-3-hydroxy-2-methylbutanal;yttrium
CID 59809466
ethyl 2-acetyloxy-3-methyl-4-oxobutanoate
CID 54473881
4-hydroxypent-1-en-3-yl acetate
CID 130149697
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(2S,3R,4R)-3-acetyloxy-4,5-dihydroxy-1-oxopentan-2-yl] 2-hydroxypropanoate
CID 173208423

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate (CID 131863701) is [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate is CC(=O)O[C@@H]([C@H](C)C=O)[C@@H](C)O.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate?
The InChIKey is ILLHPVBCFUAAGA-JKMUOGBPSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(4-9)8(6(2)10)12-7(3)11/h4-6,8,10H,1-3H3/t5-,6-,8+/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate?
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate has a molecular weight of 174.20 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate is sourced from PubChem (CID 131863701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).