4-(dioxetan-3-yloxy)-4-oxobutanoic acid

C6H8O6 — CID 23030726

IUPAC4-(dioxetan-3-yloxy)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1COO1
InChIInChI=1S/C6H8O6/c7-4(8)1-2-5(9)11-6-3-10-12-6/h6H,1-3H2,(H,7,8)
InChIKeyWBIVJRPNIJZKMU-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.32
Rot. Bonds4

About 4-(dioxetan-3-yloxy)-4-oxobutanoic acid

4-(dioxetan-3-yloxy)-4-oxobutanoic acid (PubChem CID 23030726) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is 4-(dioxetan-3-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(dioxetan-3-yloxy)-4-oxobutanoic acid
PubChem CID23030726
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name4-(dioxetan-3-yloxy)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC1COO1
InChIInChI=1S/C6H8O6/c7-4(8)1-2-5(9)11-6-3-10-12-6/h6H,1-3H2,(H,7,8)
InChIKeyWBIVJRPNIJZKMU-UHFFFAOYSA-N
XLogP-0.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(dioxetan-3-yloxy)-6-oxohexanoic acid
CID 23030743
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
4-[[(3R,3aR,6S,6aR)-6-[4-[[(3S,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 122693380
4-[[5-(3-carboxypropanoyloxy)-2,5-dihydrofuran-2-yl]oxy]-4-oxobutanoic acid
CID 91603165
4-[[(3S,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobutanoic acid
CID 122693374
4-[4,6-dihydroxy-5-(2-oxoethyl)oxan-3-yl]oxy-4-oxobutanoic acid
CID 143507655
bis(1,4-dioxan-2-yl) butanedioate
CID 174800300
4-(4-aminocyclohexyl)oxy-4-oxobutanoic acid
CID 70322614
4-[[(3S,3aS,6aS)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 129288700
butanedioic acid;2-methyloxirane
CID 87390185
4-[[(3R,3aR,6R,6aR)-6-[(Z)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139102
4-[[(3R,6S)-6-[(E)-3-carboxyprop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 144610377

Frequently Asked Questions

What is the IUPAC name of 4-(dioxetan-3-yloxy)-4-oxobutanoic acid?
The IUPAC name of 4-(dioxetan-3-yloxy)-4-oxobutanoic acid (CID 23030726) is 4-(dioxetan-3-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(dioxetan-3-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(dioxetan-3-yloxy)-4-oxobutanoic acid is O=C(O)CCC(=O)OC1COO1.
What is the InChIKey of 4-(dioxetan-3-yloxy)-4-oxobutanoic acid?
The InChIKey is WBIVJRPNIJZKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c7-4(8)1-2-5(9)11-6-3-10-12-6/h6H,1-3H2,(H,7,8).
What are the key properties of 4-(dioxetan-3-yloxy)-4-oxobutanoic acid?
4-(dioxetan-3-yloxy)-4-oxobutanoic acid has a molecular weight of 176.12 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dioxetan-3-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 23030726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).