5,6-dihydroxyhex-1-ene-3,4-dione

C6H8O4 — CID 71618789

IUPAC5,6-dihydroxyhex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)C(O)CO
InChIInChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h2,5,7,9H,1,3H2
InChIKeyLDRADECQIJIBCT-UHFFFAOYSA-N
MW144.13 g/mol
LogP-1.34
Rot. Bonds4

About 5,6-dihydroxyhex-1-ene-3,4-dione

5,6-dihydroxyhex-1-ene-3,4-dione (PubChem CID 71618789) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 5,6-dihydroxyhex-1-ene-3,4-dione.

Molecular Properties

Compound Name5,6-dihydroxyhex-1-ene-3,4-dione
PubChem CID71618789
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name5,6-dihydroxyhex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)C(O)CO
InChIInChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h2,5,7,9H,1,3H2
InChIKeyLDRADECQIJIBCT-UHFFFAOYSA-N
XLogP-1.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxyhex-1-ene-3,4-dione?
The IUPAC name of 5,6-dihydroxyhex-1-ene-3,4-dione (CID 71618789) is 5,6-dihydroxyhex-1-ene-3,4-dione.
What is the SMILES notation for 5,6-dihydroxyhex-1-ene-3,4-dione?
The canonical SMILES for 5,6-dihydroxyhex-1-ene-3,4-dione is C=CC(=O)C(=O)C(O)CO.
What is the InChIKey of 5,6-dihydroxyhex-1-ene-3,4-dione?
The InChIKey is LDRADECQIJIBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-4(8)6(10)5(9)3-7/h2,5,7,9H,1,3H2.
What are the key properties of 5,6-dihydroxyhex-1-ene-3,4-dione?
5,6-dihydroxyhex-1-ene-3,4-dione has a molecular weight of 144.13 g/mol, XLogP of -1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyhex-1-ene-3,4-dione is sourced from PubChem (CID 71618789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).