2-Butenoicacid, 2-methyl-, 3-formyl-2,4,4-trimethyl-2,5-cyclohexadien-1-yl ester,(Z)-(-)-
Basic information
- CAS
106199-87-5- Standard SMILES
C/C=C(/C)C(=O)OC1C=CC(C)(C)C(C=O)=C1C- InChIKey
SQGQFWUDVORSFE-POHAHGRESA-N- Molecular formula
- C15H20O3
- Average molar mass
- 248.32 g/mol
- Monoisotopic mass
- 248.1412445
Names & identifiers
- Preferred name
- 2-Butenoicacid, 2-methyl-, 3-formyl-2,4,4-trimethyl-2,5-cyclohexadien-1-yl ester,(Z)-(-)-
- IUPAC
- (3-formyl-2,4,4-trimethylcyclohexa-2,5-dien-1-yl) (Z)-2-methylbut-2-enoate
Names & synonyms
2-Butenoicacid, 2-methyl-, 3-formyl-2,4,4-trimethyl-2,5-cyclohexadien-1-yl ester,(Z)-(-)-106199-87-5
Database identifiers
- CAS
106199-87-5- PubChem CID
- 6442929
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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