(4-acetyloxy-3-oxobutyl) acetate

C8H12O5 — CID 5314565

IUPAC(4-acetyloxy-3-oxobutyl) acetate
SMILESCC(=O)OCCC(=O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)12-4-3-8(11)5-13-7(2)10/h3-5H2,1-2H3
InChIKeyUNADEJREIUXXMI-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.07
Rot. Bonds5

About (4-acetyloxy-3-oxobutyl) acetate

(4-acetyloxy-3-oxobutyl) acetate (PubChem CID 5314565) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (4-acetyloxy-3-oxobutyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-3-oxobutyl) acetate
PubChem CID5314565
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(4-acetyloxy-3-oxobutyl) acetate
SMILESCC(=O)OCCC(=O)COC(C)=O
InChIInChI=1S/C8H12O5/c1-6(9)12-4-3-8(11)5-13-7(2)10/h3-5H2,1-2H3
InChIKeyUNADEJREIUXXMI-UHFFFAOYSA-N
XLogP0.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 (4-acetyloxy-3-oxobutyl) acetate?
The IUPAC name of (4-acetyloxy-3-oxobutyl) acetate (CID 5314565) is (4-acetyloxy-3-oxobutyl) acetate.
What is the SMILES notation for (4-acetyloxy-3-oxobutyl) acetate?
The canonical SMILES for (4-acetyloxy-3-oxobutyl) acetate is CC(=O)OCCC(=O)COC(C)=O.
What is the InChIKey of (4-acetyloxy-3-oxobutyl) acetate?
The InChIKey is UNADEJREIUXXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-6(9)12-4-3-8(11)5-13-7(2)10/h3-5H2,1-2H3.
What are the key properties of (4-acetyloxy-3-oxobutyl) acetate?
(4-acetyloxy-3-oxobutyl) acetate has a molecular weight of 188.18 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-oxobutyl) acetate is sourced from PubChem (CID 5314565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).