[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate

C12H12O6 — CID 14544997

IUPAC[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C=C(COC(C)=O)C1=O
InChIInChI=1S/C12H12O6/c1-7(13)17-5-9-3-11(15)4-10(12(9)16)6-18-8(2)14/h3-4H,5-6H2,1-2H3
InChIKeyVAZHHZVEHFDBNK-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.12
Rot. Bonds4

About [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate

[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate (PubChem CID 14544997) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate
PubChem CID14544997
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Name[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)C=C(COC(C)=O)C1=O
InChIInChI=1S/C12H12O6/c1-7(13)17-5-9-3-11(15)4-10(12(9)16)6-18-8(2)14/h3-4H,5-6H2,1-2H3
InChIKeyVAZHHZVEHFDBNK-UHFFFAOYSA-N
XLogP0.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.12
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 [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate (CID 14544997) is [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate is CC(=O)OCC1=CC(=O)C=C(COC(C)=O)C1=O.
What is the InChIKey of [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate?
The InChIKey is VAZHHZVEHFDBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-7(13)17-5-9-3-11(15)4-10(12(9)16)6-18-8(2)14/h3-4H,5-6H2,1-2H3.
What are the key properties of [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate?
[5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate has a molecular weight of 252.22 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl acetate is sourced from PubChem (CID 14544997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).