2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C10H12O5 — CID 11665650

IUPAC2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CO)=C(C)C1=O
InChIInChI=1S/C10H12O5/c1-5-6(4-11)8(13)10(15-3)9(14-2)7(5)12/h11H,4H2,1-3H3
InChIKeyZYBUZIVBOWJDJA-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.05
Rot. Bonds3

About 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11665650) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID11665650
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CO)=C(C)C1=O
InChIInChI=1S/C10H12O5/c1-5-6(4-11)8(13)10(15-3)9(14-2)7(5)12/h11H,4H2,1-3H3
InChIKeyZYBUZIVBOWJDJA-UHFFFAOYSA-N
XLogP-0.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 11665650) is 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CO)=C(C)C1=O.
What is the InChIKey of 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZYBUZIVBOWJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-5-6(4-11)8(13)10(15-3)9(14-2)7(5)12/h11H,4H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 212.20 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11665650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).