4,6-dihydroxyhexane-2,3,5-trione

C6H8O5 — CID 139577462

IUPAC4,6-dihydroxyhexane-2,3,5-trione
SMILESCC(=O)C(=O)C(O)C(=O)CO
InChIInChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h6-7,11H,2H2,1H3
InChIKeyUXMPGDTVIQMEJA-UHFFFAOYSA-N
MW160.12 g/mol
LogP-1.93
Rot. Bonds4

About 4,6-dihydroxyhexane-2,3,5-trione

4,6-dihydroxyhexane-2,3,5-trione (PubChem CID 139577462) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 4,6-dihydroxyhexane-2,3,5-trione.

Molecular Properties

Compound Name4,6-dihydroxyhexane-2,3,5-trione
PubChem CID139577462
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4,6-dihydroxyhexane-2,3,5-trione
SMILESCC(=O)C(=O)C(O)C(=O)CO
InChIInChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h6-7,11H,2H2,1H3
InChIKeyUXMPGDTVIQMEJA-UHFFFAOYSA-N
XLogP-1.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxyhexane-2,3,5-trione?
The IUPAC name of 4,6-dihydroxyhexane-2,3,5-trione (CID 139577462) is 4,6-dihydroxyhexane-2,3,5-trione.
What is the SMILES notation for 4,6-dihydroxyhexane-2,3,5-trione?
The canonical SMILES for 4,6-dihydroxyhexane-2,3,5-trione is CC(=O)C(=O)C(O)C(=O)CO.
What is the InChIKey of 4,6-dihydroxyhexane-2,3,5-trione?
The InChIKey is UXMPGDTVIQMEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-3(8)5(10)6(11)4(9)2-7/h6-7,11H,2H2,1H3.
What are the key properties of 4,6-dihydroxyhexane-2,3,5-trione?
4,6-dihydroxyhexane-2,3,5-trione has a molecular weight of 160.12 g/mol, XLogP of -1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxyhexane-2,3,5-trione is sourced from PubChem (CID 139577462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).