Basic information
- CAS
52073-13-9- Standard SMILES
CCOC(=O)c1c(C)ccc(C(C)C)c1OCC(=O)OCCN(C)C- InChIKey
LXACVVADKCRIQI-UHFFFAOYSA-N- Molecular formula
- C19H29NO5
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.20457303
Names & identifiers
- Preferred name
- Acetic acid, (2-ethoxycarbonyl-6-isopropyl-3-methyl)phenoxy-, 2-(dimethylamino)ethyl ester
- IUPAC
- ethyl 2-[2-[2-(dimethylamino)ethoxy]-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- (2-Ethoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl ester
- Molecular formula
- C19H29NO5
- Molecular weight
- 351.44
Names & synonyms
BRN 277358652073-13-9Acetic acid, (2-ethoxycarbonyl-6-isopropyl-3-methyl)phenoxy-, 2-(dimethylamino)ethyl esterDTXSID90200057p-Cymene-2-carboxylic acid, 3-(2-dimethylamino)ethoxycarbonylmethoxy-, ethyl esterRefChem:316160DTXCID90122548ethyl 2-{2-[2-(dimethylamino)ethoxy]-2-oxoethoxy}-6-methyl-3-(propan-2-yl)benzoateDB-299570(2-Ethoxycarbonyl -6-isopropyl -3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl ester(2-Ethoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 2-(dimethylamino)ethyl esterBenzoic acid, 2-[2-[2-(dimethylamino)ethoxy]-2-oxoethoxy]-6-methyl-3-(1-methylethyl)-, ethyl ester
Database identifiers
- CAS
52073-13-9- PubChem CID
- 40208
- DTXSID
DTXSID90200057- Nikkaji
- J86.189H
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 424
Physicochemical properties
- Boiling point
- 445.5 · 445.5±45.0 °C(Predicted)
- Density
- 1.073 · 1.073±0.06 g/cm3(Predicted)
- pka
- 8.18 · 8.18±0.28(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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