[(2S)-1-oxopropan-2-yl] acetate

C5H8O3 — CID 10975463

IUPAC[(2S)-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C=O
InChIInChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3/t4-/m0/s1
InChIKeyFXPPNKAYSGWCQG-BYPYZUCNSA-N
MW116.12 g/mol
LogP0.14
Rot. Bonds2

About [(2S)-1-oxopropan-2-yl] acetate

[(2S)-1-oxopropan-2-yl] acetate (PubChem CID 10975463) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is [(2S)-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-oxopropan-2-yl] acetate
PubChem CID10975463
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name[(2S)-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C=O
InChIInChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3/t4-/m0/s1
InChIKeyFXPPNKAYSGWCQG-BYPYZUCNSA-N
XLogP0.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-oxopropan-2-yl] acetate (CID 10975463) is [(2S)-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C=O.
What is the InChIKey of [(2S)-1-oxopropan-2-yl] acetate?
The InChIKey is FXPPNKAYSGWCQG-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(3-6)8-5(2)7/h3-4H,1-2H3/t4-/m0/s1.
What are the key properties of [(2S)-1-oxopropan-2-yl] acetate?
[(2S)-1-oxopropan-2-yl] acetate has a molecular weight of 116.12 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 10975463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).