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125197-83-3 | Butanoic acid, 4-(1,3,6,9-pentadecatetraenylthio)-, methyl ester, (E,Z,Z,Z)- (9CI)
CAS No: 125197-83-3 Catalog No: AG000NCA MDL No:
Product Description
Catalog Number:
AG000NCA
Chemical Name:
Butanoic acid, 4-(1,3,6,9-pentadecatetraenylthio)-, methyl ester, (E,Z,Z,Z)- (9CI)
CAS Number:
125197-83-3
Molecular Formula:
C20H32O2S
Molecular Weight:
336.5319
IUPAC Name:
methyl 4-pentadeca-1,3,6,9-tetraenylsulfanylbutanoate
InChI:
InChI=1S/C20H32O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(21)22-2/h7-8,10-11,13-15,18H,3-6,9,12,16-17,19H2,1-2H3
InChI Key:
BJKGFAXUOWQOOJ-UHFFFAOYSA-N
SMILES:
CCCCC/C=C\C/C=C\C/C=C\C=C\SCCCC(=O)OC
Properties
Complexity:
381
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.212g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.534g/mol
Monoisotopic Mass:
336.212g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
4
XLogP3:
6.4
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