2-Nonenoic acid, 4-bromo-, methyl ester, (E)- structure

3D Mol Similar

2-Nonenoic acid, 4-bromo-, methyl ester, (E)-

: Iupac Name：methyl 4-bromonon-2-enoate; CAS No.: 68597-77-3; Molecular Weight：249.14; Modify Date.: 2022-11-09 06:24

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1. Names and Identifiers

: 1.1 Name; 2-Nonenoic acid, 4-bromo-, methyl ester, (E)-; 1.2 Synonyms; CTK1J1917DTXSID60797343methyl 4-bromonon-2-enoate

1.3 CAS No.: 68597-77-3

1.4 CID: 71374568

1.5 Molecular Formula: C10H17BrO2 (isomer)

1.6 Inchi: InChI=1S/C10H17BrO2/c1-3-4-5-6-9(11)7-8-10(12)13-2/h7-9H,3-6H2,1-2H3

1.7 InChIkey: ACHCTERRCSKRDN-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCCCC(C=CC(=O)OC)Br

1.9 Isomers Smiles: CCCCCC(C=CC(=O)OC)Br

2. Properties

2.1 PSA: 26.30000

2.1 logP: 3.05940

3. Synthesis Route

68597-77-3Total: 1 Synthesis Route

14952-06-8 8 Suppliers

68597-77-3

Literatures:
Shea, Regan G.; Fitzner, Jeffrey N.; Fankhauser, John E.; Spaltenstein, Andreas; Carpino, Philip A.; et al. Journal of Organic Chemistry, 1986 , vol. 51, # 26 p. 5243 - 5252
Yield: ~86%

4. Precursor and Product

precursor:

14952-06-8

5. Computational chemical data

Molecular Weight: 249.14g/mol
Molecular Formula: C₁₀H₁₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 3.5
Exact Mass: 248.04119
Monoisotopic Mass: 248.04119
Complexity: 166
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 13
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 1
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgBAAAAByACAgAICCAAABACIACDSCAAAAAAgAAAICAAAAGgABAIAIQAAEAAAgAAIIYMAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

20731-23-1 8-Nonenoic acid methyl ester

732248-59-8 8-BROMO-8-NONENOIC ACID

14952-06-8 (2E)-2-Nonenoic acid methyl ester

112375-54-9 6-Nonenoic acid,8-methyl-, methyl ester, (6E)-

112375-42-5 6-Nonenoic acid,8-methyl-, methyl ester, (6Z)-

485320-26-1 ETHYL 8-BROMO-8-NONENOATE

38112-59-3 2-Nonenoic acid, ethyl ester, (E)-

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