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136616-80-3 | 2-Tridecenoic acid, 2-(1-hydroxybutyl)-3-iodo-, ethyl ester, (E)- (9CI)
CAS No: 136616-80-3 Catalog No: AG001254 MDL No:
Product Description
Catalog Number:
AG001254
Chemical Name:
2-Tridecenoic acid, 2-(1-hydroxybutyl)-3-iodo-, ethyl ester, (E)- (9CI)
CAS Number:
136616-80-3
Molecular Formula:
C19H35IO3
Molecular Weight:
438.3839
IUPAC Name:
ethyl 2-(1-hydroxybutyl)-3-iodotridec-2-enoate
InChI:
InChI=1S/C19H35IO3/c1-4-7-8-9-10-11-12-13-15-16(20)18(17(21)14-5-2)19(22)23-6-3/h17,21H,4-15H2,1-3H3
InChI Key:
VIGOUBQSKYHBSJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCC/C(=C(\C(=O)OCC)/C(CCC)O)/I
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.163g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
438.39g/mol
Monoisotopic Mass:
438.163g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
7.4
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