2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol

C23H40O3 — CID 161279506

IUPAC2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol
SMILESC.C.CC.CC.CC1=CC(=O)C(C)=CC1=O.Cc1cc(C)c(O)cc1C
InChIInChI=1S/C9H12O.C8H8O2.2C2H6.2CH4/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-8(10)6(2)4-7(5)9;2*1-2;;/h4-5,10H,1-3H3;3-4H,1-2H3;2*1-2H3;2*1H4
InChIKeyVEWWLXAWCUXMSP-UHFFFAOYSA-N
MW364.57 g/mol
LogP6.67
Rot. Bonds

About 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol

2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol (PubChem CID 161279506) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol.

Molecular Properties

Compound Name2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol
PubChem CID161279506
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol
SMILESC.C.CC.CC.CC1=CC(=O)C(C)=CC1=O.Cc1cc(C)c(O)cc1C
InChIInChI=1S/C9H12O.C8H8O2.2C2H6.2CH4/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-8(10)6(2)4-7(5)9;2*1-2;;/h4-5,10H,1-3H3;3-4H,1-2H3;2*1-2H3;2*1H4
InChIKeyVEWWLXAWCUXMSP-UHFFFAOYSA-N
XLogP6.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.67
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

ethane;methane;1,2,4,5-tetramethylbenzene
CID 144520627
2,4-dimethyl-5-sulfanylphenol;sulfur trioxide;2,4,5-trimethylbenzenethiol
CID 159707765
methane;1,2,4,5-tetramethylbenzene
CID 162125793
5-hydroxy-6-methyl-1,3-dihydrobenzimidazol-2-one
CID 11819366
2-[[4-[[4-[[4-[(4-ethyl-2,5-dihydroxyphenyl)methyl]-2,5-dihydroxyphenyl]methyl]-2,5-dihydroxyphenyl]methyl]-2,5-dihydroxyphenyl]methyl]-5-methylbenzene-1,4-diol
CID 153496913
4,6-bis(4-hydroxy-2,5-dimethylphenyl)benzene-1,3-diol;methane
CID 157471030
1-(5-hydroxy-2,4-dimethylphenyl)ethanone
CID 119014480
2-amino-5-methylbenzene-1,4-diol
CID 14549398
4-fluoro-2,5-dimethylphenol
CID 22627623
2-methyl-5-methylsulfonylbenzene-1,4-diol
CID 10867377
2,5-dihydroxy-4-methylbenzenesulfonic acid
CID 18724887
4-(4-hydroxy-2,5-dimethylphenoxy)-2,5-dimethylphenol
CID 22041993

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol?
The IUPAC name of 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol (CID 161279506) is 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol.
What is the SMILES notation for 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol?
The canonical SMILES for 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol is C.C.CC.CC.CC1=CC(=O)C(C)=CC1=O.Cc1cc(C)c(O)cc1C.
What is the InChIKey of 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol?
The InChIKey is VEWWLXAWCUXMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H8O2.2C2H6.2CH4/c1-6-4-8(3)9(10)5-7(6)2;1-5-3-8(10)6(2)4-7(5)9;2*1-2;;/h4-5,10H,1-3H3;3-4H,1-2H3;2*1-2H3;2*1H4.
What are the key properties of 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol?
2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol has a molecular weight of 364.57 g/mol, XLogP of 6.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylcyclohexa-2,5-diene-1,4-dione;ethane;methane;2,4,5-trimethylphenol is sourced from PubChem (CID 161279506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).