2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol

C10H14O3 — CID 91065768

IUPAC2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol
SMILESCC1=CC(=O)C=C(C)C1=O.CCO
InChIInChI=1S/C8H8O2.C2H6O/c1-5-3-7(9)4-6(2)8(5)10;1-2-3/h3-4H,1-2H3;3H,2H2,1H3
InChIKeyAJAOKQWRSLYHDE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.03
Rot. Bonds

About 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol

2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol (PubChem CID 91065768) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol.

Molecular Properties

Compound Name2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol
PubChem CID91065768
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol
SMILESCC1=CC(=O)C=C(C)C1=O.CCO
InChIInChI=1S/C8H8O2.C2H6O/c1-5-3-7(9)4-6(2)8(5)10;1-2-3/h3-4H,1-2H3;3H,2H2,1H3
InChIKeyAJAOKQWRSLYHDE-UHFFFAOYSA-N
XLogP1.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol?
The IUPAC name of 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol (CID 91065768) is 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol.
What is the SMILES notation for 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol?
The canonical SMILES for 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol is CC1=CC(=O)C=C(C)C1=O.CCO.
What is the InChIKey of 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol?
The InChIKey is AJAOKQWRSLYHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2H6O/c1-5-3-7(9)4-6(2)8(5)10;1-2-3/h3-4H,1-2H3;3H,2H2,1H3.
What are the key properties of 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol?
2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol has a molecular weight of 182.22 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylcyclohexa-2,5-diene-1,4-dione;ethanol is sourced from PubChem (CID 91065768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).