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

C7H8O4 — CID 57187602

IUPAC6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(O)(O)C1=O
InChIInChI=1S/C7H8O4/c1-4-2-5(8)3-7(10,11)6(4)9/h2,10-11H,3H2,1H3
InChIKeyFFGSKNSZRIODAU-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.84
Rot. Bonds

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

6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione (PubChem CID 57187602) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione
PubChem CID57187602
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione
SMILESCC1=CC(=O)CC(O)(O)C1=O
InChIInChI=1S/C7H8O4/c1-4-2-5(8)3-7(10,11)6(4)9/h2,10-11H,3H2,1H3
InChIKeyFFGSKNSZRIODAU-UHFFFAOYSA-N
XLogP-0.84
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 ≤ 5-0.84
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 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione (CID 57187602) is 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione is CC1=CC(=O)CC(O)(O)C1=O.
What is the InChIKey of 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione?
The InChIKey is FFGSKNSZRIODAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-2-5(8)3-7(10,11)6(4)9/h2,10-11H,3H2,1H3.
What are the key properties of 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione?
6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione has a molecular weight of 156.14 g/mol, XLogP of -0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dihydroxy-2-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57187602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).