Basic information
- CAS
53206-81-8- Standard SMILES
C#CCNCC(O)COc1c(C(C)C)ccc(C)c1C(=O)OC- InChIKey
XQPZMLWDJXTBRD-UHFFFAOYSA-N- Molecular formula
- C18H25NO4
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.17835828
Names & identifiers
- Preferred name
- p-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(2-propynylamino)propoxy)-, methyl ester
- IUPAC
- methyl 2-[2-hydroxy-3-(prop-2-ynylamino)propoxy]-6-methyl-3-propan-2-ylbenzoate
- English name
- 3-[2-Hydroxy-3-(2-propynylamino)propoxy]-p-cymene-2-carboxylic acid methyl ester
- Molecular formula
- C18H25NO4
- Molecular weight
- 319.4
Names & synonyms
53206-81-8BRN 2757300Methyl 3-(2-hydroxy-3-(2-propynylamino)propoxy)-p-cymene-2-carboxylatep-Cymene-2-carboxylic acid, 3-(2-hydroxy-3-(2-propynylamino)propoxy)-, methyl esterRefChem:367644DTXSID70967717Methyl 2-{2-hydroxy-3-[(prop-2-yn-1-yl)amino]propoxy}-6-methyl-3-(propan-2-yl)benzoate3-[2-Hydroxy-3-(2-propynylamino)propoxy]-p-cymene-2-carboxylic acid methyl esterBenzoic acid, 2-[2-hydroxy-3-(2-propyn-1-ylamino)propoxy]-6-methyl-3-(1-methylethyl)-, methyl ester
Database identifiers
- CAS
53206-81-8- PubChem CID
- 40647
- DTXSID
DTXSID70967717- Nikkaji
- J85.317H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 414
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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