(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate

C12H14O4 — CID 14287135

IUPAC(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3
InChIKeyVGIKIXGNPGVZPT-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.56
Rot. Bonds2

About (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate

(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 14287135) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID14287135
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=C(C(C)C)C(=O)C=C(C)C1=O
InChIInChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3
InChIKeyVGIKIXGNPGVZPT-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

[5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl] 3-methylbutanoate
CID 162844602
2-methyl-4-oxo-4H-pyran-3-yl isovalerate
CID 16205937
2-Isopropyl-3-methoxy-5-methylbenzo-1,4-quinone
CID 642460
1-(3,4-Dihydro-2H-pyran-6-yl)-3-methyl-2-methylidenebutan-1-one
CID 71377803
2,5-Di(t-butyl)-3,6-di-oxocyclohexa-1,4-dienyl methacrylate
CID 129880074
3,5-Dimethoxy-2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 138984941
2-Methyl-4-oxo-4H-pyran-3-yl 2-methylbutyrate
CID 16205627
2,5-Cyclohexadiene-1,4-dione, 3-methoxy-2-methyl-5-(1-methylethyl)-
CID 592174
[5-Methyl-2-(6-methylhept-5-en-2-yl)-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 21604835
(2-Methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
CID 21604842
(4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
CID 21604843
(3,3-Dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate
CID 18320212

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate (CID 14287135) is (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate is CC(=O)OC1=C(C(C)C)C(=O)C=C(C)C1=O.
What is the InChIKey of (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is VGIKIXGNPGVZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6(2)10-9(14)5-7(3)11(15)12(10)16-8(4)13/h5-6H,1-4H3.
What are the key properties of (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
(5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 222.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3,6-dioxo-2-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 14287135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).