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113629-85-9 | Butanedioic acid, (dodecylthio)-, 4-(octadecenyl) ester (9CI)
CAS No: 113629-85-9 Catalog No: AG00096X MDL No:
Product Description
Catalog Number:
AG00096X
Chemical Name:
Butanedioic acid, (dodecylthio)-, 4-(octadecenyl) ester (9CI)
CAS Number:
113629-85-9
Molecular Formula:
C34H63O4S-
Molecular Weight:
567.9266
IUPAC Name:
2-dodecylsulfanyl-4-octadec-1-enoxy-4-oxobutanoate
InChI:
InChI=1S/C34H64O4S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-38-33(35)31-32(34(36)37)39-30-28-26-24-22-14-12-10-8-6-4-2/h27,29,32H,3-26,28,30-31H2,1-2H3,(H,36,37)/p-1
InChI Key:
BPNCENPVKIULLR-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCC=COC(=O)CC(C(=O)[O-])SCCCCCCCCCCCC
Properties
Complexity:
558
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
567.445g/mol
Formal Charge:
-1
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
567.934g/mol
Monoisotopic Mass:
567.445g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
15.3
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