benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen

C21H26O9 — CID 160621993

IUPACbenzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
SMILESC.C.Cc1ccc(O)cc1.O=C1C=CC(=O)C=C1.O=O.O=O.Oc1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H6O2.C6H4O2.2CH4.2O2/c1-6-2-4-7(8)5-3-6;2*7-5-1-2-6(8)4-3-5;;;2*1-2/h2-5,8H,1H3;1-4,7-8H;1-4H;2*1H4;;
InChIKeyRGUYZMPGTJJOST-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.46
Rot. Bonds

About benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen

benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen (PubChem CID 160621993) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen.

Molecular Properties

Compound Namebenzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
PubChem CID160621993
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Namebenzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen
SMILESC.C.Cc1ccc(O)cc1.O=C1C=CC(=O)C=C1.O=O.O=O.Oc1ccc(O)cc1
InChIInChI=1S/C7H8O.C6H6O2.C6H4O2.2CH4.2O2/c1-6-2-4-7(8)5-3-6;2*7-5-1-2-6(8)4-3-5;;;2*1-2/h2-5,8H,1H3;1-4,7-8H;1-4H;2*1H4;;
InChIKeyRGUYZMPGTJJOST-UHFFFAOYSA-N
XLogP4.46
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methylphenol
CID 70549076
bis(4-methylphenol);tetrahydrochloride
CID 175346853
4-methylphenol;hydrate
CID 71777661
chromium;bis(4-methylphenol);chloride
CID 172752271
benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;sulfuric acid
CID 70560755
azane;aziridin-2-one;4-methylphenol
CID 88801841
4-methylphenol;2-methylpropane
CID 91606636
ethane;4-(4-methylphenyl)phenol
CID 161379556
boric acid;4-methylphenol
CID 67912006
ethane;formic acid;4-methylphenol
CID 143673297
tris(cyclohexa-2,5-diene-1,4-dione);ethane;methane;molecular iodine;bis(1,4-xylene);ditriiodide;hydroiodide
CID 159704406
cyclohexa-2,5-diene-1,4-dione;phenol
CID 67783364

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen?
The IUPAC name of benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen (CID 160621993) is benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen.
What is the SMILES notation for benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen?
The canonical SMILES for benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen is C.C.Cc1ccc(O)cc1.O=C1C=CC(=O)C=C1.O=O.O=O.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen?
The InChIKey is RGUYZMPGTJJOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C6H6O2.C6H4O2.2CH4.2O2/c1-6-2-4-7(8)5-3-6;2*7-5-1-2-6(8)4-3-5;;;2*1-2/h2-5,8H,1H3;1-4,7-8H;1-4H;2*1H4;;.
What are the key properties of benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen?
benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen has a molecular weight of 422.43 g/mol, XLogP of 4.46, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;cyclohexa-2,5-diene-1,4-dione;methane;4-methylphenol;molecular oxygen is sourced from PubChem (CID 160621993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).