6,9-Octadecadiene, 18-iodo-, (6Z,9Z)- structure

3D Mol Similar

6,9-Octadecadiene, 18-iodo-, (6Z,9Z)-

: Iupac Name：18-iodooctadeca-6,9-diene; CAS No.: 60839-74-9; Molecular Weight：376.366; Modify Date.: 2022-11-03 18:21

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1. Names and Identifiers

: 1.1 Name; 6,9-Octadecadiene, 18-iodo-, (6Z,9Z)-; 1.2 Synonyms; 18-iodooctadeca-6,9-diene CTK2E8932 DTXSID90711436

1.3 CAS No.: 60839-74-9

1.4 CID: 54451321

1.5 Molecular Formula: C18H33I (isomer)

1.6 Inchi: InChI=1S/C18H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10H,2-5,8,11-18H2,1H3

1.7 InChIkey: WVENUEGAHHYRMA-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCC=CCC=CCCCCCCCCI

1.9 Isomers Smiles: CCCCCC=CCC=CCCCCCCCCI

2. Properties

2.1 logP: 7.23490

3. Synthesis Route

60839-74-9Total: 5 Synthesis Route

506-43-4 27 Suppliers

60839-74-9

Literatures:
Cotrim, Bruno Almeida; Joglar, Jesus; Rojas, M. Jesus L.; Del Olmo, Juan Manuel Decara; MacIas-Gonzalez, Manuel; Cuevas, Miguel Romero; Fito, Montserrat; Munoz-Aguayo, Daniel; Covas Planells, Maria Isabel; Farre, Magi; Rodriguez De Fonseca, Fernando; De La Torre, Rafael Journal of Agricultural and Food Chemistry, 2012 , vol. 60, # 4 p. 1067 - 1074
Yield: ~72%

112-63-0 63 Suppliers

60839-74-9

Literatures:
Haider, Syed Shabbir; Tanaka, Masatoshi; Alam, Md Khorshed; Nakajima, Shuhei; Baba, Naomichi; Shimizu, Sakayu Chemistry Letters, 1998 , # 2 p. 175 - 176
Yield: null

4102-60-7 2 Suppliers

60839-74-9

Literatures:
Kling, Marcel R.; Easton, Christopher J.; Poulos, Alf Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993 , # 10 p. 1183 - 1190
Yield: ~76%

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4. Precursor and Product

precursor:

56401-30-0

4102-60-7

506-43-4

98-59-9

112-63-0

product :

61012-46-2

2091-39-6

5. Computational chemical data

Molecular Weight: 376.366g/mol
Molecular Formula: C₁₈H₃₃I
Compound Is Canonicalized: True
XLogP3-AA: 9.1
Exact Mass: 376.16270
Monoisotopic Mass: 376.16270
Complexity: 206
Rotatable Bond Count: 14
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 19
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 2
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4AAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAgAAAACACCAAACAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

99577-57-8 2,13-Octadecadienal,(2E,13Z)-

4102-60-7 18-Bromo-6,9-octadecadiene

2541-61-9 (9Z,12Z)-9,12-Octadecadienal

211238-60-7 9,17-Octadecadiene-12,14-diyne-1,11,16-triol

66410-28-4 (E,Z) 3,13-Octadecadiene-1-ol

66410-24-0 (3Z,13Z)-3,13-Octadecadien-1-ol

51154-39-3 9,12-Octadecadien-1-ol, methanesulfonate, (9Z,12Z)-

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