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

C12H12O3 — CID 67023123

IUPAC1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C12H12O3/c1-9(13)10-4-2-3-5-11(10)12-8-14-6-7-15-12/h2,4,6-8H,3,5H2,1H3
InChIKeyPKGBMHDFVAUMMG-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds2

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

1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 67023123) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID67023123
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)C1=C(C2=COC=CO2)CCC=C1
InChIInChI=1S/C12H12O3/c1-9(13)10-4-2-3-5-11(10)12-8-14-6-7-15-12/h2,4,6-8H,3,5H2,1H3
InChIKeyPKGBMHDFVAUMMG-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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Related Compounds

4-Methoxy-5-methylcyclohexa-3,5-diene-1,2-dione
CID 12194853
Benzopyran-5-one
CID 18782100
Chromen-6(7 h)-one
CID 67662306
Dibenzopyrone
CID 87329071
5-Methoxy-toluchinon
CID 101141524
Chromen-6-one
CID 129716310
4h-Chromen-5(6h)-one
CID 157602217
(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
CID 134289756
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553
4-Ethyl-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 85809821
2,6-Dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one
CID 91119984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone (CID 67023123) is 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone is CC(=O)C1=C(C2=COC=CO2)CCC=C1.
What is the InChIKey of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is PKGBMHDFVAUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(13)10-4-2-3-5-11(10)12-8-14-6-7-15-12/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone?
1-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-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-[2-(1,4-dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 67023123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).