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

C12H16O3 — CID 90769129

IUPAC2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(CC1=CC=CCC1)C1COCCO1
InChIInChI=1S/C12H16O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,12H,3,5-9H2
InChIKeyNTYWLJVAQZMOBK-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.64
Rot. Bonds3

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

2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone (PubChem CID 90769129) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone
PubChem CID90769129
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone
SMILESO=C(CC1=CC=CCC1)C1COCCO1
InChIInChI=1S/C12H16O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,12H,3,5-9H2
InChIKeyNTYWLJVAQZMOBK-UHFFFAOYSA-N
XLogP1.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone
CID 68965340
6-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxane-2-carbaldehyde
CID 91047323
6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-one
CID 144849140
Cyclohexen-1-yl(1,4-dioxan-2-yl)methanone
CID 62800073
Cycloocten-1-yl(1,4-dioxan-2-yl)methanone
CID 106655930
1-(1,4-Dioxan-2-yl)oct-7-en-1-one
CID 107011118
2-(Cyclohex-3-en-1-yl)-1-(1,4-dioxan-2-yl)ethan-1-one
CID 164655867

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone (CID 90769129) is 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone is O=C(CC1=CC=CCC1)C1COCCO1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone?
The InChIKey is NTYWLJVAQZMOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-11(12-9-14-6-7-15-12)8-10-4-2-1-3-5-10/h1-2,4,12H,3,5-9H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone?
2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxan-2-yl)ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.64, 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-dioxan-2-yl)ethanone is sourced from PubChem (CID 90769129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).