3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

C14H10O6 — CID 135565528

IUPAC3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
InChIInChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3
InChIKeyBFRRTQSWBORPKV-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.81
Rot. Bonds1

About 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 135565528) has the molecular formula C14H10O6 and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID135565528
Molecular FormulaC14H10O6
Molecular Weight274.23 g/mol
Exact Mass274.05
IUPAC Name3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O
InChIInChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3
InChIKeyBFRRTQSWBORPKV-UHFFFAOYSA-N
XLogP0.81
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 135565528) is 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C2=C(O)C(=O)C(C)=CC2=O)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BFRRTQSWBORPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3.
What are the key properties of 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 274.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 135565528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).