(3-oxocyclohexen-1-yl) acetate

C8H10O3 — CID 2755443

IUPAC(3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3
InChIKeyWCOGDENGOYPPMR-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.19
Rot. Bonds1

About (3-oxocyclohexen-1-yl) acetate

(3-oxocyclohexen-1-yl) acetate (PubChem CID 2755443) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) acetate
PubChem CID2755443
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=CC(=O)CCC1
InChIInChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3
InChIKeyWCOGDENGOYPPMR-UHFFFAOYSA-N
XLogP1.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) acetate?
The IUPAC name of (3-oxocyclohexen-1-yl) acetate (CID 2755443) is (3-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (3-oxocyclohexen-1-yl) acetate is CC(=O)OC1=CC(=O)CCC1.
What is the InChIKey of (3-oxocyclohexen-1-yl) acetate?
The InChIKey is WCOGDENGOYPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) acetate?
(3-oxocyclohexen-1-yl) acetate has a molecular weight of 154.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) acetate is sourced from PubChem (CID 2755443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).