5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde

C11H10O3 — CID 87187460

IUPAC5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C11H10O3/c12-6-10-7-14-11(8-13-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyKZUJFIOQIQCSOS-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.19
Rot. Bonds2

About 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde

5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde (PubChem CID 87187460) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
PubChem CID87187460
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C11H10O3/c12-6-10-7-14-11(8-13-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyKZUJFIOQIQCSOS-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde (CID 87187460) is 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde is O=CC1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The InChIKey is KZUJFIOQIQCSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-6-10-7-14-11(8-13-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde has a molecular weight of 190.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde is sourced from PubChem (CID 87187460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).