1-oxopropan-2-yloxycarbonyl acetate

C6H8O5 — CID 57152408

IUPAC1-oxopropan-2-yloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)C=O
InChIInChI=1S/C6H8O5/c1-4(3-7)10-6(9)11-5(2)8/h3-4H,1-2H3
InChIKeyNQVSUSXGMWIVRP-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.27
Rot. Bonds2

About 1-oxopropan-2-yloxycarbonyl acetate

1-oxopropan-2-yloxycarbonyl acetate (PubChem CID 57152408) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 1-oxopropan-2-yloxycarbonyl acetate.

Molecular Properties

Compound Name1-oxopropan-2-yloxycarbonyl acetate
PubChem CID57152408
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name1-oxopropan-2-yloxycarbonyl acetate
SMILESCC(=O)OC(=O)OC(C)C=O
InChIInChI=1S/C6H8O5/c1-4(3-7)10-6(9)11-5(2)8/h3-4H,1-2H3
InChIKeyNQVSUSXGMWIVRP-UHFFFAOYSA-N
XLogP0.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxopropan-2-yloxycarbonyl acetate?
The IUPAC name of 1-oxopropan-2-yloxycarbonyl acetate (CID 57152408) is 1-oxopropan-2-yloxycarbonyl acetate.
What is the SMILES notation for 1-oxopropan-2-yloxycarbonyl acetate?
The canonical SMILES for 1-oxopropan-2-yloxycarbonyl acetate is CC(=O)OC(=O)OC(C)C=O.
What is the InChIKey of 1-oxopropan-2-yloxycarbonyl acetate?
The InChIKey is NQVSUSXGMWIVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-4(3-7)10-6(9)11-5(2)8/h3-4H,1-2H3.
What are the key properties of 1-oxopropan-2-yloxycarbonyl acetate?
1-oxopropan-2-yloxycarbonyl acetate has a molecular weight of 160.12 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yloxycarbonyl acetate is sourced from PubChem (CID 57152408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).