1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone

C12H12O3 — CID 66753469

IUPAC1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone
SMILESCC(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10/h2-3,5,7-8H,4,6H2,1H3
InChIKeyXWOQPCVANJFECL-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds2

About 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone

1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone (PubChem CID 66753469) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone
PubChem CID66753469
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone
SMILESCC(=O)C1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10/h2-3,5,7-8H,4,6H2,1H3
InChIKeyXWOQPCVANJFECL-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone?
The IUPAC name of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone (CID 66753469) is 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone.
What is the SMILES notation for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone?
The canonical SMILES for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone is CC(=O)C1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone?
The InChIKey is XWOQPCVANJFECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)11-7-15-12(8-14-11)10-5-3-2-4-6-10/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone?
1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone has a molecular weight of 204.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethanone is sourced from PubChem (CID 66753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).