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

C14H16O6 — CID 21604843

IUPAC(4-acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C(C)C)OC(=O)C
InChIInChI=1S/C14H16O6/c1-6(2)10-12(18)13(19-8(4)15)7(3)11(17)14(10)20-9(5)16/h6H,1-5H3
InChIKeyAZZYCFIGCATJQY-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.50
Rot. Bonds5

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

(4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 21604843) has the molecular formula C14H16O6 and a molecular weight of 280.27 g/mol. Its IUPAC name is (4-acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID21604843
Molecular FormulaC14H16O6
Molecular Weight280.27 g/mol
Exact Mass280.09
IUPAC Name(4-acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate
SMILESCC1=C(C(=O)C(=C(C1=O)OC(=O)C)C(C)C)OC(=O)C
InChIInChI=1S/C14H16O6/c1-6(2)10-12(18)13(19-8(4)15)7(3)11(17)14(10)20-9(5)16/h6H,1-5H3
InChIKeyAZZYCFIGCATJQY-UHFFFAOYSA-N
XLogP1.50
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity562

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate (CID 21604843) is (4-acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate is CC1=C(C(=O)C(=C(C1=O)OC(=O)C)C(C)C)OC(=O)C.
What is the InChIKey of (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is AZZYCFIGCATJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-6(2)10-12(18)13(19-8(4)15)7(3)11(17)14(10)20-9(5)16/h6H,1-5H3.
What are the key properties of (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate?
(4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 280.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Acetyloxy-2-methyl-3,6-dioxo-5-propan-2-ylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 21604843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).