2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol

C25H36O4 — CID 88503323

IUPAC2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol
SMILESCCCCC1=C(O)C(=O)C=CC1=O.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C10H12O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-3-4-7-8(11)5-6-9(12)10(7)13/h8-9,16H,1-7H3;5-6,13H,2-4H2,1H3
InChIKeyNNFWSIGGVWMUQL-UHFFFAOYSA-N
MW400.56 g/mol
LogP5.99
Rot. Bonds3

About 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol

2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol (PubChem CID 88503323) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol
PubChem CID88503323
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol
SMILESCCCCC1=C(O)C(=O)C=CC1=O.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C15H24O.C10H12O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-3-4-7-8(11)5-6-9(12)10(7)13/h8-9,16H,1-7H3;5-6,13H,2-4H2,1H3
InChIKeyNNFWSIGGVWMUQL-UHFFFAOYSA-N
XLogP5.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-butyl-2,6-ditert-butylphenol
CID 158079570
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;furan-2,5-dione
CID 158428660
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol?
The IUPAC name of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol (CID 88503323) is 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol.
What is the SMILES notation for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol?
The canonical SMILES for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol is CCCCC1=C(O)C(=O)C=CC1=O.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol?
The InChIKey is NNFWSIGGVWMUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C10H12O3/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-2-3-4-7-8(11)5-6-9(12)10(7)13/h8-9,16H,1-7H3;5-6,13H,2-4H2,1H3.
What are the key properties of 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol?
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol has a molecular weight of 400.56 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione;2,6-ditert-butyl-4-methylphenol is sourced from PubChem (CID 88503323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).