(3-oxocyclohexa-1,5-dien-1-yl) acetate

C8H8O3 — CID 18977842

IUPAC(3-oxocyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)CC=C1
InChIInChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2,4-5H,3H2,1H3
InChIKeyYTQPENBOSDKXOW-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.96
Rot. Bonds1

About (3-oxocyclohexa-1,5-dien-1-yl) acetate

(3-oxocyclohexa-1,5-dien-1-yl) acetate (PubChem CID 18977842) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (3-oxocyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(3-oxocyclohexa-1,5-dien-1-yl) acetate
PubChem CID18977842
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(3-oxocyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)CC=C1
InChIInChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2,4-5H,3H2,1H3
InChIKeyYTQPENBOSDKXOW-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (3-oxocyclohexa-1,5-dien-1-yl) acetate (CID 18977842) is (3-oxocyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (3-oxocyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (3-oxocyclohexa-1,5-dien-1-yl) acetate is CC(=O)OC1=CC(=O)CC=C1.
What is the InChIKey of (3-oxocyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is YTQPENBOSDKXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2,4-5H,3H2,1H3.
What are the key properties of (3-oxocyclohexa-1,5-dien-1-yl) acetate?
(3-oxocyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 152.15 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 18977842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).