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

C8H8O3 — CID 18977843

IUPAC(6-oxocyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC=CCC1=O
InChIInChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-3,5H,4H2,1H3
InChIKeyHPOPDIZNHWXMRS-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.96
Rot. Bonds1

About (6-oxocyclohexa-1,3-dien-1-yl) acetate

(6-oxocyclohexa-1,3-dien-1-yl) acetate (PubChem CID 18977843) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (6-oxocyclohexa-1,3-dien-1-yl) acetate.

Molecular Properties

Compound Name(6-oxocyclohexa-1,3-dien-1-yl) acetate
PubChem CID18977843
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(6-oxocyclohexa-1,3-dien-1-yl) acetate
SMILESCC(=O)OC1=CC=CCC1=O
InChIInChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-3,5H,4H2,1H3
InChIKeyHPOPDIZNHWXMRS-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 (6-oxocyclohexa-1,3-dien-1-yl) acetate?
The IUPAC name of (6-oxocyclohexa-1,3-dien-1-yl) acetate (CID 18977843) is (6-oxocyclohexa-1,3-dien-1-yl) acetate.
What is the SMILES notation for (6-oxocyclohexa-1,3-dien-1-yl) acetate?
The canonical SMILES for (6-oxocyclohexa-1,3-dien-1-yl) acetate is CC(=O)OC1=CC=CCC1=O.
What is the InChIKey of (6-oxocyclohexa-1,3-dien-1-yl) acetate?
The InChIKey is HPOPDIZNHWXMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-3,5H,4H2,1H3.
What are the key properties of (6-oxocyclohexa-1,3-dien-1-yl) acetate?
(6-oxocyclohexa-1,3-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 (6-oxocyclohexa-1,3-dien-1-yl) acetate is sourced from PubChem (CID 18977843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).