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

C11H14O3 — CID 68965340

IUPACcyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1=CC=CCC1)C1COCCO1
InChIInChI=1S/C11H14O3/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,10H,3,5-8H2
InChIKeyPIYJNYHSPSUBQJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.25
Rot. Bonds2

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

cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone (PubChem CID 68965340) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone
PubChem CID68965340
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namecyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone
SMILESO=C(C1=CC=CCC1)C1COCCO1
InChIInChI=1S/C11H14O3/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,10H,3,5-8H2
InChIKeyPIYJNYHSPSUBQJ-UHFFFAOYSA-N
XLogP1.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone?
The IUPAC name of cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone (CID 68965340) is cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone?
The canonical SMILES for cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone is O=C(C1=CC=CCC1)C1COCCO1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone?
The InChIKey is PIYJNYHSPSUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-11(9-4-2-1-3-5-9)10-8-13-6-7-14-10/h1-2,4,10H,3,5-8H2.
What are the key properties of cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone?
cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone has a molecular weight of 194.23 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 68965340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).