5-hydroxycyclohex-4-ene-1,3-dione

C6H6O3 — CID 58639753

IUPAC5-hydroxycyclohex-4-ene-1,3-dione
SMILESO=C1C=C(O)CC(=O)C1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1,7H,2-3H2
InChIKeyKCUFYTCSMGICOP-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.36
Rot. Bonds

About 5-hydroxycyclohex-4-ene-1,3-dione

5-hydroxycyclohex-4-ene-1,3-dione (PubChem CID 58639753) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 5-hydroxycyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxycyclohex-4-ene-1,3-dione
PubChem CID58639753
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name5-hydroxycyclohex-4-ene-1,3-dione
SMILESO=C1C=C(O)CC(=O)C1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1,7H,2-3H2
InChIKeyKCUFYTCSMGICOP-UHFFFAOYSA-N
XLogP0.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxycyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxycyclohex-4-ene-1,3-dione (CID 58639753) is 5-hydroxycyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxycyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxycyclohex-4-ene-1,3-dione is O=C1C=C(O)CC(=O)C1.
What is the InChIKey of 5-hydroxycyclohex-4-ene-1,3-dione?
The InChIKey is KCUFYTCSMGICOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1,7H,2-3H2.
What are the key properties of 5-hydroxycyclohex-4-ene-1,3-dione?
5-hydroxycyclohex-4-ene-1,3-dione has a molecular weight of 126.11 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxycyclohex-4-ene-1,3-dione is sourced from PubChem (CID 58639753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).