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

C17H26O3 — CID 57355110

IUPAC2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1(OCC=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H26O3/c1-15(2,3)12-10-17(7,20-9-8-18)11-13(14(12)19)16(4,5)6/h8,10-11H,9H2,1-7H3
InChIKeyIEDVJHCVRWHPKH-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.49
Rot. Bonds3

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

2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (PubChem CID 57355110) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
PubChem CID57355110
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1(OCC=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H26O3/c1-15(2,3)12-10-17(7,20-9-8-18)11-13(14(12)19)16(4,5)6/h8,10-11H,9H2,1-7H3
InChIKeyIEDVJHCVRWHPKH-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3,5-ditert-butyl-1-methyl-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-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (CID 57355110) is 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is CC1(OCC=O)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is IEDVJHCVRWHPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-15(2,3)12-10-17(7,20-9-8-18)11-13(14(12)19)16(4,5)6/h8,10-11H,9H2,1-7H3.
What are the key properties of 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 278.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 57355110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).