2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol

C18H22O3 — CID 158855611

IUPAC2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
SMILESCC1=CC(=O)C(C)=C(C)C1=O.Cc1ccc(C)c(O)c1C
InChIInChI=1S/C9H10O2.C9H12O/c1-5-4-8(10)6(2)7(3)9(5)11;1-6-4-5-7(2)9(10)8(6)3/h4H,1-3H3;4-5,10H,1-3H3
InChIKeyIZZXFKQVRXYDGQ-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.74
Rot. Bonds

About 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol (PubChem CID 158855611) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol.

Molecular Properties

Compound Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
PubChem CID158855611
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol
SMILESCC1=CC(=O)C(C)=C(C)C1=O.Cc1ccc(C)c(O)c1C
InChIInChI=1S/C9H10O2.C9H12O/c1-5-4-8(10)6(2)7(3)9(5)11;1-6-4-5-7(2)9(10)8(6)3/h4H,1-3H3;4-5,10H,1-3H3
InChIKeyIZZXFKQVRXYDGQ-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.74
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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Related Compounds

2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
5-bromo-2,3-dimethyl(413C)cyclohexa-2,5-diene-1,4-dione
CID 11106760
2,3,5-trimethylphenol;2,3,6-trimethylphenol
CID 70540570
N-(2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)acetamide
CID 130011564
6-ethylsulfonyl-2,3-dimethylphenol
CID 91442868
2-cyclopenta-2,4-dien-1-yl-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 101232705
1,8-dihydroxy-2,7-dimethylanthracene-9,10-dione
CID 102067248
3-amino-2,6-dimethylphenol;hydrochloride
CID 21322807
3-bromo-2,6-dimethylphenol;ethane
CID 142823645
2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol
CID 161279506
2-methylnaphthalene-1,4-dione
CID 102070817
3-(2-hydroxyphenyl)sulfonyl-2,6-dimethylphenol
CID 101301613

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol?
The IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol (CID 158855611) is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol.
What is the SMILES notation for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol?
The canonical SMILES for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol is CC1=CC(=O)C(C)=C(C)C1=O.Cc1ccc(C)c(O)c1C.
What is the InChIKey of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol?
The InChIKey is IZZXFKQVRXYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C9H12O/c1-5-4-8(10)6(2)7(3)9(5)11;1-6-4-5-7(2)9(10)8(6)3/h4H,1-3H3;4-5,10H,1-3H3.
What are the key properties of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol?
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol has a molecular weight of 286.37 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,6-trimethylphenol is sourced from PubChem (CID 158855611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).