Basic information
- CAS
50598-40-8- Standard SMILES
C=C(C)CC(C(=O)OC)C(=O)OC- InChIKey
JTNDZINZKNRYIT-UHFFFAOYSA-N- Molecular formula
- C9H14O4
- Average molar mass
- 186.2 g/mol
- Monoisotopic mass
- 186.08920893
Names & identifiers
- Preferred name
- Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester
- IUPAC
- dimethyl 2-(2-methylprop-2-enyl)propanedioate
- English name
- 2-Methallylmalonic acid dimethyl ester
- Molecular formula
- C9H14O4
- Molecular weight
- 186.21
Names & synonyms
Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester50598-40-8DTXSID70340566RefChem:374432DTXCID90291647dimethyl 2-(2-methylallyl)malonateSCHEMBL13329286DS-017717Dimethyl 2-(2-methyl-2-propenyl)malonate #Dimethyl (2-methylprop-2-en-1-yl)propanedioateMethyl 4-methyl-2-(methoxycarbonyl)pent-4-enoate2-Methallylmalonic acid dimethyl ester
Show more names
dimethyl (2-methyl-2-propenyl)-propanedioate(2-Methyl-2-propenyl)malonic acid dimethyl ester(2-Methyl-2-propenyl)propanedioic acid dimethyl esterPropanedioic acid, 2-(2-methyl-2-propen-1-yl)-, 1,3-dimethyl ester
Database identifiers
- CAS
50598-40-8- PubChem CID
- 565665
- DTXSID
DTXSID70340566- Nikkaji
- J132.630I
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Boiling point
- 187.4 · 187.4±20.0 °C(Predicted)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- pka
- 12.5 · 12.50±0.59(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
2 records
Compound notes
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