[1-(Pyren-1-yl)ethyl]propanedioic acid
Basic information
- CAS
6272-56-6- Standard SMILES
CC(c1ccc2ccc3cccc4ccc1c2c34)C(C(=O)O)C(=O)O- InChIKey
MHRXBOPGEVHNRK-UHFFFAOYSA-N- Molecular formula
- C21H16O4
- Average molar mass
- 332.3 g/mol
- Monoisotopic mass
- 332.10485899
Names & identifiers
- Preferred name
- [1-(Pyren-1-yl)ethyl]propanedioic acid
- IUPAC
- 2-(1-pyren-1-ylethyl)propanedioic acid
Names & synonyms
6272-56-6[1-(pyren-1-yl)ethyl]propanedioic acidNSC30872DTXSID00283316NSC 30872NSC-30872
Database identifiers
- CAS
6272-56-6- PubChem CID
- 232897
- DTXSID
DTXSID00283316
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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