Agn-PC-00D04A
Basic information
- CAS
881181-47-1- Standard SMILES
CC(C)C1(OCC=O)C=CC(=O)C=C1- InChIKey
NJLZNBHBBUJATA-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Names & identifiers
- Preferred name
- Agn-PC-00D04A
- IUPAC
- 2-(4-oxo-1-propan-2-ylcyclohexa-2,5-dien-1-yl)oxyacetaldehyde
Names & synonyms
881181-47-1AGN-PC-00D04ADTXSID40469692RefChem:317546DTXCID304205104-Isopropyl-4-(2-oxoethoxy)-2,5-cyclohexadiene-1-one{[4-Oxo-1-(propan-2-yl)cyclohexa-2,5-dien-1-yl]oxy}acetaldehyde
Database identifiers
- CAS
881181-47-1- PubChem CID
- 11629761
- DTXSID
DTXSID40469692- Nikkaji
- J2.296.263I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 271
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…