3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione

C7H6O5 — CID 126728139

IUPAC3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione
SMILESCC1=C(O)C(=O)C(=O)C(O)C1=O
InChIInChI=1S/C7H6O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-10H,1H3
InChIKeySCBZEVJRFXSKEI-UHFFFAOYSA-N
MW170.12 g/mol
LogP-1.10
Rot. Bonds

About 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione

3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione (PubChem CID 126728139) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione
PubChem CID126728139
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione
SMILESCC1=C(O)C(=O)C(=O)C(O)C1=O
InChIInChI=1S/C7H6O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-10H,1H3
InChIKeySCBZEVJRFXSKEI-UHFFFAOYSA-N
XLogP-1.10
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione (CID 126728139) is 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione is CC1=C(O)C(=O)C(=O)C(O)C1=O.
What is the InChIKey of 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione?
The InChIKey is SCBZEVJRFXSKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h5,9-10H,1H3.
What are the key properties of 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione?
3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione has a molecular weight of 170.12 g/mol, XLogP of -1.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-5-methylcyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 126728139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).