4-Methyl 1-(phenylmethyl) 2-(2-methylpropyl)-2-butenedioate
Basic information
- CAS
149821-14-7- Standard SMILES
COC(=O)C=C(CC(C)C)C(=O)OCc1ccccc1- InChIKey
RCFBGVFOFHUFDW-UHFFFAOYSA-N- Molecular formula
- C16H20O4
- Average molar mass
- 276.33 g/mol
- Monoisotopic mass
- 276.13615911
Names & identifiers
- Preferred name
- 4-Methyl 1-(phenylmethyl) 2-(2-methylpropyl)-2-butenedioate
- IUPAC
- 1-O-benzyl 4-O-methyl 2-(2-methylpropyl)but-2-enedioate
Names & synonyms
SCHEMBL87405054-Methyl 1-(phenylmethyl) 2-(2-methylpropyl)-2-butenedioateDTXSID101189759149821-14-71-Benzyl 4-methyl 2-(2-methylpropyl)but-2-enedioate
Database identifiers
- CAS
149821-14-7- PubChem CID
- 54259108
- DTXSID
DTXSID101189759
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 351
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Compound notes
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