4-(Hexadecylamino)-4-oxoisocrotonic acid
Basic information
- CAS
100581-95-1- Standard SMILES
CCCCCCCCCCCCCCCCNC(=O)C=CC(=O)O- InChIKey
BBTWPENPOIZEIL-UHFFFAOYSA-N- Molecular formula
- C20H37NO3
- Average molar mass
- 339.5 g/mol
- Monoisotopic mass
- 339.27734404
Overview
See also: (2Z)-4-(Hexadecylamino)-4-oxo-2-butenoic acid (annotation moved to).
Names & identifiers
- Preferred name
- 4-(Hexadecylamino)-4-oxoisocrotonic acid
- IUPAC
- 4-(hexadecylamino)-4-oxobut-2-enoic acid
- English name
- (E)-4-(hexadecylamino)-4-oxo-2-butenoic acid
- Molecular formula
- C20H37NO3
- Molecular weight
- 339.51
Names & synonyms
4-(hexadecylamino)-4-oxobut-2-enoic acid4-(Hexadecylamino)-4-oxoisocrotonic acidEINECS 239-907-34-(hexadecylamino)-4-oxo-2-butenoic acidSCHEMBL11367041BBTWPENPOIZEIL-UHFFFAOYSA-NDTXSID201352175100581-95-1DB-0433774-(Hexadecylimino)-4-hydroxybut-2-enoic acidN-HEXADECYLMALEAMIC ACID2-Butenoic acid, 4-(hexadecylamino)-4-oxo-
Show more names
(E)-4-(hexadecylamino)-4-oxo-2-butenoic acid(2E)-4-(hexadecylamino)-4-oxobut-2-enoic acid
Database identifiers
- CAS
100581-95-1、15806-42-5- PubChem CID
- 85909
- DTXSID
DTXSID201352175
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 17
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Boiling point
- 509.2 · 509.2±42.0 °C(Predicted)
- Density
- 0.962 · 0.962±0.06 g/cm3(Predicted)
- pka
- 3.57 · 3.57±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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