Basic information
- CAS
96111-47-6- Standard SMILES
C=CCC1(c2ccccc2C(=O)OCCN(CC)CC)CC(C)OC1=O- InChIKey
NIOMPBNQUGQPII-UHFFFAOYSA-N- Molecular formula
- C21H29NO4
- Average molar mass
- 359.5 g/mol
- Monoisotopic mass
- 359.20965841
Names & identifiers
- Preferred name
- Benzoic acid, o-(3-allyl-5-methyl-2-oxotetrahydro-3-furyl)-, 2-(diethylamino)ethyl ester
- IUPAC
- 2-(diethylamino)ethyl 2-(5-methyl-2-oxo-3-prop-2-enyloxolan-3-yl)benzoate
Names & synonyms
BRN 1439117o-(3-Allyl-5-methyl-2-oxotetrahydro-3-furyl)benzoic acid 2-(diethylamino)ethyl ester96111-47-6Benzoic acid, o-(3-allyl-5-methyl-2-oxotetrahydro-3-furyl)-, 2-(diethylamino)ethyl esterRefChem:327757DTXSID809146562-(diethylamino)ethyl 2-[5-methyl-2-oxo-3-(prop-2-en-1-yl)oxolan-3-yl]benzoate2-(Diethylamino)ethyl 2-[5-methyl-2-oxo-3-(prop-2-en-1-yl)oxolan-3-yl]benzoatato
Database identifiers
- CAS
96111-47-6- PubChem CID
- 57016
- DTXSID
DTXSID80914656- Nikkaji
- J73.800J
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 502
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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