[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate

C8H12O4 — CID 158066994

IUPAC[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
SMILESCC(=O)OC1/C=C\COCOC1
InChIInChI=1S/C8H12O4/c1-7(9)12-8-3-2-4-10-6-11-5-8/h2-3,8H,4-6H2,1H3/b3-2-
InChIKeyPUOHZEGXUSUDIR-IHWYPQMZSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds1

About [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate

[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate (PubChem CID 158066994) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate.

Molecular Properties

Compound Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
PubChem CID158066994
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate
SMILESCC(=O)OC1/C=C\COCOC1
InChIInChI=1S/C8H12O4/c1-7(9)12-8-3-2-4-10-6-11-5-8/h2-3,8H,4-6H2,1H3/b3-2-
InChIKeyPUOHZEGXUSUDIR-IHWYPQMZSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydro-4H-1,3-dioxocin-5-yl methyl carbonate
CID 123660264
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] carbonochloridate
CID 139394075
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] 2-[4-(acetyloxymethyl)-2-(3-oxobutyl)phenyl]acetate
CID 158616945
(6E)-5,8-dihydro-4H-1,3-dioxocin-5-ol
CID 122495967
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(3S,6R)-6-(2,4-dioxopentan-3-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11770552
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837
2-acetyloxyethyl acetate;2,5-dihydrofuran
CID 161155576
[(2R,3S)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11481302
[(1S,4S,5S)-4,5-diacetyloxycyclohex-2-en-1-yl] acetate
CID 125475095

Frequently Asked Questions

What is the IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate?
The IUPAC name of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate (CID 158066994) is [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate.
What is the SMILES notation for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate?
The canonical SMILES for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate is CC(=O)OC1/C=C\COCOC1.
What is the InChIKey of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate?
The InChIKey is PUOHZEGXUSUDIR-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(9)12-8-3-2-4-10-6-11-5-8/h2-3,8H,4-6H2,1H3/b3-2-.
What are the key properties of [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate?
[(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate has a molecular weight of 172.18 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-5,8-dihydro-4H-1,3-dioxocin-5-yl] acetate is sourced from PubChem (CID 158066994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).