(4-acetyloxy-2,3-dioxobutyl) acetate

C8H10O6 — CID 10679601

IUPAC(4-acetyloxy-2,3-dioxobutyl) acetate
SMILESCC(=O)OCC(=O)C(=O)COC(C)=O
InChIInChI=1S/C8H10O6/c1-5(9)13-3-7(11)8(12)4-14-6(2)10/h3-4H2,1-2H3
InChIKeyFQXXTAPJOLVZAH-UHFFFAOYSA-N
MW202.16 g/mol
LogP-0.75
Rot. Bonds5

About (4-acetyloxy-2,3-dioxobutyl) acetate

(4-acetyloxy-2,3-dioxobutyl) acetate (PubChem CID 10679601) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is (4-acetyloxy-2,3-dioxobutyl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-2,3-dioxobutyl) acetate
PubChem CID10679601
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Name(4-acetyloxy-2,3-dioxobutyl) acetate
SMILESCC(=O)OCC(=O)C(=O)COC(C)=O
InChIInChI=1S/C8H10O6/c1-5(9)13-3-7(11)8(12)4-14-6(2)10/h3-4H2,1-2H3
InChIKeyFQXXTAPJOLVZAH-UHFFFAOYSA-N
XLogP-0.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyimino-2-oxobutyl) acetate
CID 131227910
methanol;2-oxopropyl acetate
CID 174729097
2-oxopropyl acetate;bis(vanadium)
CID 175077929
tert-butyl 3-acetyloxy-2-oxopropanoate
CID 172764562
bis(2-acetyloxyacetic acid);palladium
CID 156697217
(3-amino-2-oxopropyl) acetate
CID 22165502
bis(2-oxopropyl acetate);bis(propan-1-olate);titanium(2+)
CID 160735556
(3-iodo-2-oxopropyl) acetate
CID 54597592
[4-(acetyloxymethyl)-2-methylidene-3-oxopent-4-enyl] acetate
CID 54165995
2-(methoxymethoxy)prop-2-enyl acetate
CID 10511152
2-nitroprop-2-enyl acetate
CID 12651545
[2-(iodoamino)-2-oxoethyl] acetate
CID 153083869

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2,3-dioxobutyl) acetate?
The IUPAC name of (4-acetyloxy-2,3-dioxobutyl) acetate (CID 10679601) is (4-acetyloxy-2,3-dioxobutyl) acetate.
What is the SMILES notation for (4-acetyloxy-2,3-dioxobutyl) acetate?
The canonical SMILES for (4-acetyloxy-2,3-dioxobutyl) acetate is CC(=O)OCC(=O)C(=O)COC(C)=O.
What is the InChIKey of (4-acetyloxy-2,3-dioxobutyl) acetate?
The InChIKey is FQXXTAPJOLVZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6/c1-5(9)13-3-7(11)8(12)4-14-6(2)10/h3-4H2,1-2H3.
What are the key properties of (4-acetyloxy-2,3-dioxobutyl) acetate?
(4-acetyloxy-2,3-dioxobutyl) acetate has a molecular weight of 202.16 g/mol, XLogP of -0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2,3-dioxobutyl) acetate is sourced from PubChem (CID 10679601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).