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139964-72-0 | 2-Nonen-4-ynoic acid, 3-(trifluoromethyl)-, ethyl ester, (E)- (9CI)
CAS No: 139964-72-0 Catalog No: AG001BW4 MDL No:
Product Description
Catalog Number:
AG001BW4
Chemical Name:
2-Nonen-4-ynoic acid, 3-(trifluoromethyl)-, ethyl ester, (E)- (9CI)
CAS Number:
139964-72-0
Molecular Formula:
C12H15F3O2
Molecular Weight:
248.2415
IUPAC Name:
ethyl 3-(trifluoromethyl)non-2-en-4-ynoate
InChI:
InChI=1S/C12H15F3O2/c1-3-5-6-7-8-10(12(13,14)15)9-11(16)17-4-2/h9H,3-6H2,1-2H3
InChI Key:
ALOZFWYIOIRSLJ-UHFFFAOYSA-N
SMILES:
CCCCC#C/C(=C\C(=O)OCC)/C(F)(F)F
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.102g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.245g/mol
Monoisotopic Mass:
248.102g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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