(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate

C12H14O4 — CID 121010747

IUPAC(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H14O4/c1-7(13)16-11-6-9(14)8(5-10(11)15)12(2,3)4/h5-6H,1-4H3
InChIKeyDDMBMLOYBQYWJR-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.56
Rot. Bonds1

About (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate

(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate (PubChem CID 121010747) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
PubChem CID121010747
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)C(C(C)(C)C)=CC1=O
InChIInChI=1S/C12H14O4/c1-7(13)16-11-6-9(14)8(5-10(11)15)12(2,3)4/h5-6H,1-4H3
InChIKeyDDMBMLOYBQYWJR-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
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

2-tert-butyl-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 19008554
[(3Z)-3-[(2E)-2-(3-acetyloxy-4,6-dioxocyclohex-2-en-1-ylidene)ethylidene]-4,6-dioxocyclohexen-1-yl] acetate
CID 102017126
2-tert-butyl-5-[1-(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,2-dimethylpropyl]cyclohexa-2,5-diene-1,4-dione
CID 139125644
2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
CID 165080492
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
CID 139619204
(5-methylidene-2-oxofuran-3-yl) acetate
CID 11062591
(1-acetyloxy-3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl) acetate
CID 90952750
(3-oxopyrazol-4-yl) acetate
CID 20553293
[4-tert-butyl-2,6-bis(ethenyl)phenyl] acetate
CID 102427830
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
[2-(tert-butyliminomethyl)phenyl] acetate
CID 15905761

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate (CID 121010747) is (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate is CC(=O)OC1=CC(=O)C(C(C)(C)C)=CC1=O.
What is the InChIKey of (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is DDMBMLOYBQYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(13)16-11-6-9(14)8(5-10(11)15)12(2,3)4/h5-6H,1-4H3.
What are the key properties of (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 222.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 121010747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).