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

C12H12O3 — CID 91517697

IUPAC2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone
SMILESO=C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H12O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9H,3,5,8H2
InChIKeyNALVDMLDRKATOL-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds3

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

2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone (PubChem CID 91517697) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone
PubChem CID91517697
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone
SMILESO=C(CC1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C12H12O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9H,3,5,8H2
InChIKeyNALVDMLDRKATOL-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608
2-cyclohexa-1,3-dien-1-yl-1,4-dioxine
CID 57479383
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate
CID 91541677
[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91131453
5-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-ylmethylideneamino)oxyethyl]thiophene-2-carboxylic acid
CID 91091354
8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
CID 90860238
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-ethylpiperidine-3-carboxylate
CID 91034631
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-[6-(diethylamino)-1-benzofuran-2-yl]methanone
CID 90815708
methyl 1-[[1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethoxy]naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 91069186
ethyl (Z)-4-bromo-3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methoxy]but-2-enoate
CID 66899312

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone (CID 91517697) is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone is O=C(CC1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone?
The InChIKey is NALVDMLDRKATOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,6-7,9H,3,5,8H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone?
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone has a molecular weight of 204.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethanone is sourced from PubChem (CID 91517697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).