3,3-Dimethyl-N-{3-[5-(2-methylpropanoyl)-4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl]phenyl}butanimidic acid
Basic information
- CAS
6040-06-8- Standard SMILES
CC(C)C(=O)N1CCc2oc(-c3cccc(NC(=O)CC(C)(C)C)c3)cc2C1- InChIKey
KVPOAKBPCMSBDG-UHFFFAOYSA-N- Molecular formula
- C23H30N2O3
- Average molar mass
- 382.5 g/mol
- Monoisotopic mass
- 382.22564282
Names & identifiers
- Preferred name
- 3,3-Dimethyl-N-{3-[5-(2-methylpropanoyl)-4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl]phenyl}butanimidic acid
- IUPAC
- 3,3-dimethyl-N-[3-[5-(2-methylpropanoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]butanamide
- English name
- (4E,8E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid
- Molecular formula
- C17H28O2
- Molecular weight
- 264.4
Names & synonyms
DTXSID509758103,3-Dimethyl-N-{3-[5-(2-methylpropanoyl)-4,5,6,7-tetrahydrofuro[3,2-c]pyridin-2-yl]phenyl}butanimidic acidFarnesylacetic acid(4E,8E)-Farnesylacetic acid(4E,8E)-5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (4E,8E)-
Database identifiers
- CAS
6040-06-8- PubChem CID
- 5239571
- DTXSID
DTXSID50975810
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 62.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 569
Physicochemical properties
- Boiling point
- 394 · 394 ºC
- Density
- 0.93 · 0.930
- refractive index
- 1.487 · 1.4870
- pka
- 4.61 · 4.61±0.10(Predicted)
Chemistry & industry
Applications
UsesFarnesylacetic Acid can be used in analytical study of analysis of aroma characteristics and aroma components from mengding yellow tea.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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