Basic information
- CAS
951894-10-3- Standard SMILES
CC(CC(=O)O)CC(=O)c1ccc2c(c1)OCO2- InChIKey
AIOFZPLOCHZISL-UHFFFAOYSA-N- Molecular formula
- C13H14O5
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.08412354
Names & identifiers
- Preferred name
- 5-(Benzo[d][1,3]dioxol-5-yl)-3-methyl-5-oxopentanoic acid
- IUPAC
- 5-(1,3-benzodioxol-5-yl)-3-methyl-5-oxopentanoic acid
Names & synonyms
951894-10-33-Methyl-5-[3,4-(methylenedioxy)phenyl]-5-oxovaleric acid5-(Benzo[d][1,3]dioxol-5-yl)-3-methyl-5-oxopentanoic acidMFCD098018605-(1,3-benzodioxol-5-yl)-3-methyl-5-oxopentanoic acid5-(2H-1,3-BENZODIOXOL-5-YL)-3-METHYL-5-OXOPENTANOIC ACIDDTXSID401239052AKOS016022630F207596I(2)-Methyl-I -oxo-1,3-benzodioxole-5-pentanoic acid5-(Benzo[d][1,3]dioxol-5-yl)-3-methyl-5-oxopentanoicacid5-(1,3-benzodioxol-5-yl)-3-methyl-5-oxidanylidene-pentanoic acid
Database identifiers
- CAS
951894-10-3- PubChem CID
- 24727240
- DTXSID
DTXSID401239052
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 327
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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