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

C11H10O3 — CID 57479876

IUPAC6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C11H10O3/c12-6-10-7-13-8-11(14-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyQPIGYCDXYBQBIM-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.19
Rot. Bonds2

About 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde

6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde (PubChem CID 57479876) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde.

Molecular Properties

Compound Name6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
PubChem CID57479876
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde
SMILESO=CC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C11H10O3/c12-6-10-7-13-8-11(14-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2
InChIKeyQPIGYCDXYBQBIM-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'}

Analyze 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The IUPAC name of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde (CID 57479876) is 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde.
What is the SMILES notation for 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The canonical SMILES for 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde is O=CC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
The InChIKey is QPIGYCDXYBQBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3/c12-6-10-7-13-8-11(14-10)9-4-2-1-3-5-9/h1-2,4,6-8H,3,5H2.
What are the key properties of 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde?
6-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 6-cyclohexa-1,3-dien-1-yl-1,4-dioxine-2-carbaldehyde is sourced from PubChem (CID 57479876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).