4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde

C12H14O3 — CID 88528475

IUPAC4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(C2CCCCO2)CC1=O
InChIInChI=1S/C12H14O3/c13-8-10-5-4-9(7-11(10)14)12-3-1-2-6-15-12/h4-5,8,12H,1-3,6-7H2
InChIKeyWDCDYUZOJZGGPZ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.58
Rot. Bonds2

About 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde

4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 88528475) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID88528475
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=C(C2CCCCO2)CC1=O
InChIInChI=1S/C12H14O3/c13-8-10-5-4-9(7-11(10)14)12-3-1-2-6-15-12/h4-5,8,12H,1-3,6-7H2
InChIKeyWDCDYUZOJZGGPZ-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-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 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde (CID 88528475) is 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=C(C2CCCCO2)CC1=O.
What is the InChIKey of 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is WDCDYUZOJZGGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-8-10-5-4-9(7-11(10)14)12-3-1-2-6-15-12/h4-5,8,12H,1-3,6-7H2.
What are the key properties of 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde?
4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 206.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yl)-6-oxocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 88528475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).