3-hydroxycyclohex-5-ene-1,2,4-trione

C6H4O4 — CID 54052473

IUPAC3-hydroxycyclohex-5-ene-1,2,4-trione
SMILESO=C1C=CC(=O)C(O)C1=O
InChIInChI=1S/C6H4O4/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5,9H
InChIKeyLTWQMQDFZHUKCN-UHFFFAOYSA-N
MW140.09 g/mol
LogP-1.38
Rot. Bonds

About 3-hydroxycyclohex-5-ene-1,2,4-trione

3-hydroxycyclohex-5-ene-1,2,4-trione (PubChem CID 54052473) has the molecular formula C6H4O4 and a molecular weight of 140.09 g/mol. Its IUPAC name is 3-hydroxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3-hydroxycyclohex-5-ene-1,2,4-trione
PubChem CID54052473
Molecular FormulaC6H4O4
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Name3-hydroxycyclohex-5-ene-1,2,4-trione
SMILESO=C1C=CC(=O)C(O)C1=O
InChIInChI=1S/C6H4O4/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5,9H
InChIKeyLTWQMQDFZHUKCN-UHFFFAOYSA-N
XLogP-1.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-hydroxycyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3-hydroxycyclohex-5-ene-1,2,4-trione (CID 54052473) is 3-hydroxycyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3-hydroxycyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3-hydroxycyclohex-5-ene-1,2,4-trione is O=C1C=CC(=O)C(O)C1=O.
What is the InChIKey of 3-hydroxycyclohex-5-ene-1,2,4-trione?
The InChIKey is LTWQMQDFZHUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5,9H.
What are the key properties of 3-hydroxycyclohex-5-ene-1,2,4-trione?
3-hydroxycyclohex-5-ene-1,2,4-trione has a molecular weight of 140.09 g/mol, XLogP of -1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 54052473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).