(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate

C10H8O6 — CID 139619204

IUPAC(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=C(OC(C)=O)C(=O)C=CC1=O
InChIInChI=1S/C10H8O6/c1-5(11)15-9-7(13)3-4-8(14)10(9)16-6(2)12/h3-4H,1-2H3
InChIKeyNNPVOCKIVGRKJZ-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.03
Rot. Bonds2

About (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate

(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate (PubChem CID 139619204) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
PubChem CID139619204
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate
SMILESCC(=O)OC1=C(OC(C)=O)C(=O)C=CC1=O
InChIInChI=1S/C10H8O6/c1-5(11)15-9-7(13)3-4-8(14)10(9)16-6(2)12/h3-4H,1-2H3
InChIKeyNNPVOCKIVGRKJZ-UHFFFAOYSA-N
XLogP0.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.03
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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Related Compounds

[2-(2-methylprop-2-enoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylprop-2-enoate
CID 139783788
(4-acetyloxy-2,5-dioxofuran-3-yl) acetate
CID 8597
phenyl acetate;hydroiodide
CID 172788123
(2,6-dihydroxyphenyl) acetate
CID 19910305
(2,5-dioxo-7-bicyclo[4.2.0]octa-1(6),3-dienyl) acetate
CID 71342936
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324
(5-acetyloxydispiro[2.2.26.23]deca-4,9-dien-10-yl) acetate
CID 24976993
(3-oxocyclohexa-1,5-dien-1-yl) acetate
CID 18977842

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate (CID 139619204) is (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate is CC(=O)OC1=C(OC(C)=O)C(=O)C=CC1=O.
What is the InChIKey of (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is NNPVOCKIVGRKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6/c1-5(11)15-9-7(13)3-4-8(14)10(9)16-6(2)12/h3-4H,1-2H3.
What are the key properties of (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate?
(2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 224.17 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3,6-dioxocyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 139619204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).