2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde

C12H12O3 — CID 87135812

IUPAC2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
SMILESO=CCC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c13-7-6-11-8-15-12(9-14-11)10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2
InChIKeyKLRKVBHXIGLSEN-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds3

About 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde

2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde (PubChem CID 87135812) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
PubChem CID87135812
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde
SMILESO=CCC1=COC(C2=CC=CCC2)=CO1
InChIInChI=1S/C12H12O3/c13-7-6-11-8-15-12(9-14-11)10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2
InChIKeyKLRKVBHXIGLSEN-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

Computed Properties (RDKit)

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

Analyze 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde 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 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde?
The IUPAC name of 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde (CID 87135812) is 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde.
What is the SMILES notation for 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde?
The canonical SMILES for 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde is O=CCC1=COC(C2=CC=CCC2)=CO1.
What is the InChIKey of 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde?
The InChIKey is KLRKVBHXIGLSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c13-7-6-11-8-15-12(9-14-11)10-4-2-1-3-5-10/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde?
2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde 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-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)acetaldehyde is sourced from PubChem (CID 87135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).