5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione

C7H8O4 — CID 57241011

IUPAC5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione
SMILESCC1C(=O)C=CC(=O)C1(O)O
InChIInChI=1S/C7H8O4/c1-4-5(8)2-3-6(9)7(4,10)11/h2-4,10-11H,1H3
InChIKeyMCMWSPNMHGTWRI-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.99
Rot. Bonds

About 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione

5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione (PubChem CID 57241011) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione
PubChem CID57241011
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione
SMILESCC1C(=O)C=CC(=O)C1(O)O
InChIInChI=1S/C7H8O4/c1-4-5(8)2-3-6(9)7(4,10)11/h2-4,10-11H,1H3
InChIKeyMCMWSPNMHGTWRI-UHFFFAOYSA-N
XLogP-0.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione (CID 57241011) is 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione is CC1C(=O)C=CC(=O)C1(O)O.
What is the InChIKey of 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione?
The InChIKey is MCMWSPNMHGTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-5(8)2-3-6(9)7(4,10)11/h2-4,10-11H,1H3.
What are the key properties of 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione?
5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione has a molecular weight of 156.14 g/mol, XLogP of -0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dihydroxy-6-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57241011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).