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113394-07-3 | 2-Butenoic acid, 4-(octadecylamino)-4-oxo-, octadecyl ester, (2Z)-
CAS No: 113394-07-3 Catalog No: AG0008ED MDL No:
Product Description
Catalog Number:
AG0008ED
Chemical Name:
2-Butenoic acid, 4-(octadecylamino)-4-oxo-, octadecyl ester, (2Z)-
CAS Number:
113394-07-3
Molecular Formula:
C40H77NO3
Molecular Weight:
620.0443
IUPAC Name:
octadecyl 4-(octadecylamino)-4-oxobut-2-enoate
InChI:
InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-39(42)35-36-40(43)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36H,3-34,37-38H2,1-2H3,(H,41,42)
InChI Key:
NMZGBXXLZPCYJR-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCNC(=O)/C=C\C(=O)OCCCCCCCCCCCCCCCCCC
Properties
Complexity:
618
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
619.59g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
620.06g/mol
Monoisotopic Mass:
619.59g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
17.3
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