1,2,5,8-tetrahydroxyoctane-3,4-dione

C8H14O6 — CID 91545800

IUPAC1,2,5,8-tetrahydroxyoctane-3,4-dione
SMILESO=C(C(=O)C(O)CCCO)C(O)CO
InChIInChI=1S/C8H14O6/c9-3-1-2-5(11)7(13)8(14)6(12)4-10/h5-6,9-12H,1-4H2
InChIKeyIBQBSPIZAHRJBF-UHFFFAOYSA-N
MW206.19 g/mol
LogP-2.39
Rot. Bonds7

About 1,2,5,8-tetrahydroxyoctane-3,4-dione

1,2,5,8-tetrahydroxyoctane-3,4-dione (PubChem CID 91545800) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 1,2,5,8-tetrahydroxyoctane-3,4-dione.

Molecular Properties

Compound Name1,2,5,8-tetrahydroxyoctane-3,4-dione
PubChem CID91545800
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name1,2,5,8-tetrahydroxyoctane-3,4-dione
SMILESO=C(C(=O)C(O)CCCO)C(O)CO
InChIInChI=1S/C8H14O6/c9-3-1-2-5(11)7(13)8(14)6(12)4-10/h5-6,9-12H,1-4H2
InChIKeyIBQBSPIZAHRJBF-UHFFFAOYSA-N
XLogP-2.39
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1,2,5,8-tetrahydroxyoctane-3,4-dione?
The IUPAC name of 1,2,5,8-tetrahydroxyoctane-3,4-dione (CID 91545800) is 1,2,5,8-tetrahydroxyoctane-3,4-dione.
What is the SMILES notation for 1,2,5,8-tetrahydroxyoctane-3,4-dione?
The canonical SMILES for 1,2,5,8-tetrahydroxyoctane-3,4-dione is O=C(C(=O)C(O)CCCO)C(O)CO.
What is the InChIKey of 1,2,5,8-tetrahydroxyoctane-3,4-dione?
The InChIKey is IBQBSPIZAHRJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6/c9-3-1-2-5(11)7(13)8(14)6(12)4-10/h5-6,9-12H,1-4H2.
What are the key properties of 1,2,5,8-tetrahydroxyoctane-3,4-dione?
1,2,5,8-tetrahydroxyoctane-3,4-dione has a molecular weight of 206.19 g/mol, XLogP of -2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5,8-tetrahydroxyoctane-3,4-dione is sourced from PubChem (CID 91545800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).