6-(dioxetan-3-yloxy)-6-oxohexanoic acid

C8H12O6 — CID 23030743

IUPAC6-(dioxetan-3-yloxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC1COO1
InChIInChI=1S/C8H12O6/c9-6(10)3-1-2-4-7(11)13-8-5-12-14-8/h8H,1-5H2,(H,9,10)
InChIKeyOPUZWCMFBBDDKD-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.46
Rot. Bonds6

About 6-(dioxetan-3-yloxy)-6-oxohexanoic acid

6-(dioxetan-3-yloxy)-6-oxohexanoic acid (PubChem CID 23030743) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-(dioxetan-3-yloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(dioxetan-3-yloxy)-6-oxohexanoic acid
PubChem CID23030743
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name6-(dioxetan-3-yloxy)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC1COO1
InChIInChI=1S/C8H12O6/c9-6(10)3-1-2-4-7(11)13-8-5-12-14-8/h8H,1-5H2,(H,9,10)
InChIKeyOPUZWCMFBBDDKD-UHFFFAOYSA-N
XLogP0.46
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(dioxetan-3-yloxy)-4-oxobutanoic acid
CID 23030726
6-cyclohexyloxy-6-oxohexanoic acid
CID 175099277
9-(4-hydroxycyclohexyl)oxy-9-oxononanoic acid
CID 91478968
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
8-(2,5-dioxabicyclo[2.1.0]pentan-3-yloxy)-8-oxooctanoic acid
CID 141092651
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310
6-oxo-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 141478226
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;decanedioic acid
CID 159079251

Frequently Asked Questions

What is the IUPAC name of 6-(dioxetan-3-yloxy)-6-oxohexanoic acid?
The IUPAC name of 6-(dioxetan-3-yloxy)-6-oxohexanoic acid (CID 23030743) is 6-(dioxetan-3-yloxy)-6-oxohexanoic acid.
What is the SMILES notation for 6-(dioxetan-3-yloxy)-6-oxohexanoic acid?
The canonical SMILES for 6-(dioxetan-3-yloxy)-6-oxohexanoic acid is O=C(O)CCCCC(=O)OC1COO1.
What is the InChIKey of 6-(dioxetan-3-yloxy)-6-oxohexanoic acid?
The InChIKey is OPUZWCMFBBDDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-6(10)3-1-2-4-7(11)13-8-5-12-14-8/h8H,1-5H2,(H,9,10).
What are the key properties of 6-(dioxetan-3-yloxy)-6-oxohexanoic acid?
6-(dioxetan-3-yloxy)-6-oxohexanoic acid has a molecular weight of 204.18 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dioxetan-3-yloxy)-6-oxohexanoic acid is sourced from PubChem (CID 23030743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).