Basic information
- CAS
125587-37-3- Standard SMILES
COC(=O)/C(C)=C/[C@@H]1[C@@H](C(=O)OCc2cccc([N+](=O)[O-])c2)C1(C)C- InChIKey
DIZCOKYZQWNMEF-LMSYVIICSA-N- Molecular formula
- C18H21NO6
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.13688739
Names & identifiers
- Preferred name
- Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,(3-nitrophenyl)methyl ester, (1R-(1a,3b(E)))-
- IUPAC
- cis-(3-nitrophenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
Names & synonyms
125587-37-3Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-,(3-nitrophenyl)methyl ester, (1R-(1a,3b(E)))-
Database identifiers
- CAS
125587-37-3- PubChem CID
- 6442467
- Nikkaji
- J246.609K
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 577
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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