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Home> Hot Product Listed 2   > 2-Cyclopentene-1-carboxamide,3-butyl-2-methyl-4-oxo-
8002-43-5 structure

2-Cyclopentene-1-carboxamide,3-butyl-2-methyl-4-oxo-

Iupac Name:2-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CAS No.:8002-43-5
Molecular Weight:759.083
Molecular Formula:C9H19N3 (isomer)
Names and Identifiers
Synonyms

2-Cyclopentene-1-carboxamide, 3-butyl-2-methyl-4-oxo- 2-cyclopentene-1-carboxamide, 3-butyl-2-methyl-4-oxo- 3-butyl-2-methyl-4-oxocyclopent-2-enecarboxamide AK432196 AKOS027394033

Inchi
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1
InChkey
JLPULHDHAOZNQI-ZTIMHPMXSA-O
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC
Isomers Smiles
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)
CCCCCCCCCCCCC
Properties
Melting Point
236.1ºC
Safety and Handling
Risk Statements
11-48/20/22-40-38-22-36/37/38-46-45-48/20/21/22
Safety Statements
S24/25
HazardClass
3
Transport
UN 2810 6
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:759.083g/mol
  • Molecular Formula:C9H19N3
  • Compound Is Canonicalized:True
  • Exact Mass:758.57
  • Monoisotopic Mass:758.57
  • Complexity:949
  • Rotatable Bond Count:40
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:108A^2
  • Heavy Atom Count:52
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACCAACBThgAYCCAMABRCI QCDSCIAAAAAgAAAICAEIAAgDABIAAQACAAAFgAAaAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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