Basic information
- CAS
15818-10-7- Standard SMILES
COc1cccc(C=C(C(C)=O)C(C)=O)c1- InChIKey
CGBBPMZXVQIRQI-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Names & identifiers
- Preferred name
- 3-Methoxybenzal acetylacetone
- IUPAC
- 3-[(3-methoxyphenyl)methylidene]pentane-2,4-dione
Names & synonyms
DTXSID408771923-METHOXYBENZAL ACETYLACETONE15818-10-7RefChem:280488DTXCID401015274NSC6371723-(3-Methoxybenzylidene)-2,4-pentanedione3-[(3-methoxyphenyl)methylidene]pentane-2,4-dioneNSC-6371723-[(3-methoxyphenyl)methylene]pentane-2,4-dione
Database identifiers
- CAS
15818-10-7- PubChem CID
- 367448
- DTXSID
DTXSID40877192- Nikkaji
- J1.606.749K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 288
Experimental & physicochemical properties
LogP1.79
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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