(2-acetyloxy-3-oxobutyl) acetate

C8H12O5 — CID 23387134

IUPAC(2-acetyloxy-3-oxobutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H12O5/c1-5(9)8(13-7(3)11)4-12-6(2)10/h8H,4H2,1-3H3
InChIKeyULHKHLIPEBNTAC-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds4

About (2-acetyloxy-3-oxobutyl) acetate

(2-acetyloxy-3-oxobutyl) acetate (PubChem CID 23387134) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (2-acetyloxy-3-oxobutyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-oxobutyl) acetate
PubChem CID23387134
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(2-acetyloxy-3-oxobutyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H12O5/c1-5(9)8(13-7(3)11)4-12-6(2)10/h8H,4H2,1-3H3
InChIKeyULHKHLIPEBNTAC-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-oxobutyl) acetate?
The IUPAC name of (2-acetyloxy-3-oxobutyl) acetate (CID 23387134) is (2-acetyloxy-3-oxobutyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-oxobutyl) acetate?
The canonical SMILES for (2-acetyloxy-3-oxobutyl) acetate is CC(=O)OCC(OC(C)=O)C(C)=O.
What is the InChIKey of (2-acetyloxy-3-oxobutyl) acetate?
The InChIKey is ULHKHLIPEBNTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(9)8(13-7(3)11)4-12-6(2)10/h8H,4H2,1-3H3.
What are the key properties of (2-acetyloxy-3-oxobutyl) acetate?
(2-acetyloxy-3-oxobutyl) acetate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-oxobutyl) acetate is sourced from PubChem (CID 23387134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).