3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione

C20H24O2 — CID 642463

IUPAC3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(c2ccccc2)=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24O2/c1-19(2,3)14-12-15(21)16(13-10-8-7-9-11-13)17(18(14)22)20(4,5)6/h7-12H,1-6H3
InChIKeyAGJZTUIXXZODHI-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.61
Rot. Bonds1

About 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione

3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 642463) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID642463
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(c2ccccc2)=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H24O2/c1-19(2,3)14-12-15(21)16(13-10-8-7-9-11-13)17(18(14)22)20(4,5)6/h7-12H,1-6H3
InChIKeyAGJZTUIXXZODHI-UHFFFAOYSA-N
XLogP4.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
4-tert-butyl-3-phenyl-1H-2-benzazocin-6-one
CID 58983149
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
2,3-ditert-butylinden-1-one
CID 134993550
2,3,4-triphenylcyclopenta-2,4-dien-1-one
CID 12722873
2,5-ditert-butylnaphthalene-1,4-dione
CID 141075231
2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
3-bromo-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
CID 150862590
4-methoxy-2,3-diphenylcyclopenta-2,4-dien-1-one
CID 14226957
7-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-2,3-diphenylindolizin-1-one
CID 57047212
(4E)-2-tert-butyl-4-[(2E)-2-(3-tert-butyl-4-oxonaphthalen-1-ylidene)ethylidene]naphthalen-1-one
CID 58648706
2-methyl-3-phenylinden-1-one
CID 2750462

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione (CID 642463) is 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(c2ccccc2)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AGJZTUIXXZODHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-19(2,3)14-12-15(21)16(13-10-8-7-9-11-13)17(18(14)22)20(4,5)6/h7-12H,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione?
3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 296.41 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 642463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).