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

C9H10O3 — CID 23584377

IUPAC2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O3/c1-9(12-7-6-10)4-2-8(11)3-5-9/h2-6H,7H2,1H3
InChIKeyPXLHWPLTWZMDEU-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.66
Rot. Bonds3

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

2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (PubChem CID 23584377) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
PubChem CID23584377
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1(OCC=O)C=CC(=O)C=C1
InChIInChI=1S/C9H10O3/c1-9(12-7-6-10)4-2-8(11)3-5-9/h2-6H,7H2,1H3
InChIKeyPXLHWPLTWZMDEU-UHFFFAOYSA-N
XLogP0.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (CID 23584377) is 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is CC1(OCC=O)C=CC(=O)C=C1.
What is the InChIKey of 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is PXLHWPLTWZMDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-9(12-7-6-10)4-2-8(11)3-5-9/h2-6H,7H2,1H3.
What are the key properties of 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 23584377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).