Basic information
- CAS
53206-77-2- Standard SMILES
CCOC(=O)c1c(C)ccc(C(C)C)c1OCC(=O)OCCN1CCCCC1- InChIKey
AABQVBFXZKSBOW-UHFFFAOYSA-N- Molecular formula
- C22H33NO5
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.23587315
Names & identifiers
- Preferred name
- Acetic acid, (2-ethoxycarbonyl-6-isopropyl-3-methyl)phenoxy-, 2-piperidinoethyl ester
- IUPAC
- ethyl 6-methyl-2-[2-oxo-2-(2-piperidin-1-ylethoxy)ethoxy]-3-propan-2-ylbenzoate
- English name
- (2-Ethoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 2-piperidinoethyl ester
- Molecular formula
- C22H33NO5
- Molecular weight
- 391.5
Names & synonyms
BRN 126923553206-77-2Acetic acid, (2-ethoxycarbonyl-6-isopropyl-3-methyl)phenoxy-, 2-piperidinoethyl esterDTXSID40201271p-Cymene-2-carboxylic acid, 3-(2-(piperidino)ethoxycarbonylmethoxy)-, ethyl esterRefChem:316161DTXCID40123762(2-Ethoxycarbonyl-6-isopropyl-3-methylphenoxy)acetic acid 2-piperidinoethyl esterethyl 6-methyl-2-{2-oxo-2-[2-(piperidin-1-yl)ethoxy]ethoxy}-3-(propan-2-yl)benzoateDB-289727Benzoic acid, 6-methyl-3-(1-methylethyl)-2-[2-oxo-2-[2-(1-piperidinyl)ethoxy]ethoxy]-, ethyl ester
Database identifiers
- CAS
53206-77-2- PubChem CID
- 40644
- DTXSID
DTXSID40201271- Nikkaji
- J86.191J
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 489
Physicochemical properties
- Boiling point
- 501.2 · 501.2±50.0 °C(Predicted)
- Density
- 1.085 · 1.085±0.06 g/cm3(Predicted)
- pka
- 8.23 · 8.23±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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