(6-oxocyclohexa-2,4-dien-1-yl) acetate

C8H8O3 — CID 19865275

IUPAC(6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=CC1=O
InChIInChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5,8H,1H3
InChIKeyBQOOLOCQAZBGKK-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.61
Rot. Bonds1

About (6-oxocyclohexa-2,4-dien-1-yl) acetate

(6-oxocyclohexa-2,4-dien-1-yl) acetate (PubChem CID 19865275) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (6-oxocyclohexa-2,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(6-oxocyclohexa-2,4-dien-1-yl) acetate
PubChem CID19865275
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(6-oxocyclohexa-2,4-dien-1-yl) acetate
SMILESCC(=O)OC1C=CC=CC1=O
InChIInChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5,8H,1H3
InChIKeyBQOOLOCQAZBGKK-UHFFFAOYSA-N
XLogP0.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
(2R)-2-[(E)-4-oxopent-2-enyl]-2,3-dihydropyran-6-one
CID 10678930
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
[(2S)-5-oxo-2H-pyran-2-yl]methyl butanoate
CID 145962393
5-methylidene-6-[(E)-pent-1-enyl]pyran-2-one
CID 25187961
5-methylidene-6-[(1E,3E)-penta-1,3-dienyl]pyran-2-one
CID 25187964
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
Tuberolactone
CID 13111046
6-(4-Hydroxy-3-oxopent-1-enyl)pyran-2-one
CID 162989950
(4E,8Z)-2-methyl-3,6-dihydro-2H-oxecine-7,10-dione
CID 11789806
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181

Frequently Asked Questions

What is the IUPAC name of (6-oxocyclohexa-2,4-dien-1-yl) acetate?
The IUPAC name of (6-oxocyclohexa-2,4-dien-1-yl) acetate (CID 19865275) is (6-oxocyclohexa-2,4-dien-1-yl) acetate.
What is the SMILES notation for (6-oxocyclohexa-2,4-dien-1-yl) acetate?
The canonical SMILES for (6-oxocyclohexa-2,4-dien-1-yl) acetate is CC(=O)OC1C=CC=CC1=O.
What is the InChIKey of (6-oxocyclohexa-2,4-dien-1-yl) acetate?
The InChIKey is BQOOLOCQAZBGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5,8H,1H3.
What are the key properties of (6-oxocyclohexa-2,4-dien-1-yl) acetate?
(6-oxocyclohexa-2,4-dien-1-yl) acetate has a molecular weight of 152.15 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxocyclohexa-2,4-dien-1-yl) acetate is sourced from PubChem (CID 19865275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).