2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde

C11H14O4 — CID 57355108

IUPAC2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde
SMILESCOCCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C11H14O4/c1-14-8-6-11(15-9-7-12)4-2-10(13)3-5-11/h2-5,7H,6,8-9H2,1H3
InChIKeyUHXRMTUQFMXRPI-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.67
Rot. Bonds6

About 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde

2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde (PubChem CID 57355108) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde
PubChem CID57355108
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde
SMILESCOCCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C11H14O4/c1-14-8-6-11(15-9-7-12)4-2-10(13)3-5-11/h2-5,7H,6,8-9H2,1H3
InChIKeyUHXRMTUQFMXRPI-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde?
The IUPAC name of 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde (CID 57355108) is 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde.
What is the SMILES notation for 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde?
The canonical SMILES for 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde is COCCC1(OCC=O)C=CC(=O)C=C1.
What is the InChIKey of 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde?
The InChIKey is UHXRMTUQFMXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-8-6-11(15-9-7-12)4-2-10(13)3-5-11/h2-5,7H,6,8-9H2,1H3.
What are the key properties of 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde?
2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde has a molecular weight of 210.23 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxyacetaldehyde is sourced from PubChem (CID 57355108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).