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

C11H14O3 — CID 57355109

IUPAC2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1=CC(C)(OCC=O)C=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-8-6-11(3,14-5-4-12)7-9(2)10(8)13/h4,6-7H,5H2,1-3H3
InChIKeyZBTBVVQESOMHOH-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.44
Rot. Bonds3

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

2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (PubChem CID 57355109) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
PubChem CID57355109
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde
SMILESCC1=CC(C)(OCC=O)C=C(C)C1=O
InChIInChI=1S/C11H14O3/c1-8-6-11(3,14-5-4-12)7-9(2)10(8)13/h4,6-7H,5H2,1-3H3
InChIKeyZBTBVVQESOMHOH-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.44
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-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The IUPAC name of 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde (CID 57355109) is 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde.
What is the SMILES notation for 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The canonical SMILES for 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is CC1=CC(C)(OCC=O)C=C(C)C1=O.
What is the InChIKey of 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
The InChIKey is ZBTBVVQESOMHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-6-11(3,14-5-4-12)7-9(2)10(8)13/h4,6-7H,5H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde?
2-(1,3,5-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde has a molecular weight of 194.23 g/mol, XLogP of 1.44, 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-trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxyacetaldehyde is sourced from PubChem (CID 57355109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).