2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde

C20H32O3 — CID 57355111

IUPAC2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC(C)(C)C1=CC(OCC=O)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H32O3/c1-17(2,3)14-12-20(19(7,8)9,23-11-10-21)13-15(16(14)22)18(4,5)6/h10,12-13H,11H2,1-9H3
InChIKeyGKQDJPUYLAZGNR-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.51
Rot. Bonds3

About 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde

2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (PubChem CID 57355111) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
PubChem CID57355111
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC(C)(C)C1=CC(OCC=O)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C20H32O3/c1-17(2,3)14-12-20(19(7,8)9,23-11-10-21)13-15(16(14)22)18(4,5)6/h10,12-13H,11H2,1-9H3
InChIKeyGKQDJPUYLAZGNR-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde 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-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (CID 57355111) is 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is CC(C)(C)C1=CC(OCC=O)(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is GKQDJPUYLAZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-17(2,3)14-12-20(19(7,8)9,23-11-10-21)13-15(16(14)22)18(4,5)6/h10,12-13H,11H2,1-9H3.
What are the key properties of 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 320.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-tritert-butyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 57355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).