3,4-dihydroxyhex-3-ene-2,5-dione

C6H8O4 — CID 71436526

IUPAC3,4-dihydroxyhex-3-ene-2,5-dione
SMILESCC(=O)C(O)=C(O)C(C)=O
InChIInChI=1S/C6H8O4/c1-3(7)5(9)6(10)4(2)8/h9-10H,1-2H3
InChIKeyQDILFPZEGWZMON-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.49
Rot. Bonds2

About 3,4-dihydroxyhex-3-ene-2,5-dione

3,4-dihydroxyhex-3-ene-2,5-dione (PubChem CID 71436526) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,4-dihydroxyhex-3-ene-2,5-dione.

Molecular Properties

Compound Name3,4-dihydroxyhex-3-ene-2,5-dione
PubChem CID71436526
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3,4-dihydroxyhex-3-ene-2,5-dione
SMILESCC(=O)C(O)=C(O)C(C)=O
InChIInChI=1S/C6H8O4/c1-3(7)5(9)6(10)4(2)8/h9-10H,1-2H3
InChIKeyQDILFPZEGWZMON-UHFFFAOYSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-2-methyl-4-oxopent-2-enoic acid
CID 54708928
butane-2,3-dione;carbonic acid
CID 174891727
manganese(2+);2-oxopropanoic acid
CID 162367990
acetic acid
CID 158444727
strontium 2-oxopropanoic acid
CID 10154276
CID 131870939
CID 131870939
iridium;2-oxopropanoic acid
CID 174870791
(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
CID 22977822
acetic acid;palladium
CID 58759193
acetic acid;decahydrate
CID 163997764
Tin(II)acetate
CID 87063833
acetic acid;azane
CID 173340275

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxyhex-3-ene-2,5-dione?
The IUPAC name of 3,4-dihydroxyhex-3-ene-2,5-dione (CID 71436526) is 3,4-dihydroxyhex-3-ene-2,5-dione.
What is the SMILES notation for 3,4-dihydroxyhex-3-ene-2,5-dione?
The canonical SMILES for 3,4-dihydroxyhex-3-ene-2,5-dione is CC(=O)C(O)=C(O)C(C)=O.
What is the InChIKey of 3,4-dihydroxyhex-3-ene-2,5-dione?
The InChIKey is QDILFPZEGWZMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-3(7)5(9)6(10)4(2)8/h9-10H,1-2H3.
What are the key properties of 3,4-dihydroxyhex-3-ene-2,5-dione?
3,4-dihydroxyhex-3-ene-2,5-dione has a molecular weight of 144.13 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxyhex-3-ene-2,5-dione is sourced from PubChem (CID 71436526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).