6,6-dihydroxycyclohex-4-ene-1,3-dione

C6H6O4 — CID 57275244

IUPAC6,6-dihydroxycyclohex-4-ene-1,3-dione
SMILESO=C1C=CC(O)(O)C(=O)C1
InChIInChI=1S/C6H6O4/c7-4-1-2-6(9,10)5(8)3-4/h1-2,9-10H,3H2
InChIKeyBSRUHYSOXGXZHM-UHFFFAOYSA-N
MW142.11 g/mol
LogP-1.23
Rot. Bonds

About 6,6-dihydroxycyclohex-4-ene-1,3-dione

6,6-dihydroxycyclohex-4-ene-1,3-dione (PubChem CID 57275244) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 6,6-dihydroxycyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6,6-dihydroxycyclohex-4-ene-1,3-dione
PubChem CID57275244
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name6,6-dihydroxycyclohex-4-ene-1,3-dione
SMILESO=C1C=CC(O)(O)C(=O)C1
InChIInChI=1S/C6H6O4/c7-4-1-2-6(9,10)5(8)3-4/h1-2,9-10H,3H2
InChIKeyBSRUHYSOXGXZHM-UHFFFAOYSA-N
XLogP-1.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-dihydroxycyclohex-4-ene-1,3-dione?
The IUPAC name of 6,6-dihydroxycyclohex-4-ene-1,3-dione (CID 57275244) is 6,6-dihydroxycyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6,6-dihydroxycyclohex-4-ene-1,3-dione?
The canonical SMILES for 6,6-dihydroxycyclohex-4-ene-1,3-dione is O=C1C=CC(O)(O)C(=O)C1.
What is the InChIKey of 6,6-dihydroxycyclohex-4-ene-1,3-dione?
The InChIKey is BSRUHYSOXGXZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-4-1-2-6(9,10)5(8)3-4/h1-2,9-10H,3H2.
What are the key properties of 6,6-dihydroxycyclohex-4-ene-1,3-dione?
6,6-dihydroxycyclohex-4-ene-1,3-dione has a molecular weight of 142.11 g/mol, XLogP of -1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxycyclohex-4-ene-1,3-dione is sourced from PubChem (CID 57275244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).