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201155-09-1 | Butanedioic acid, 2-octadecyl-, 1-octadecyl ester
CAS No: 201155-09-1 Catalog No: AG002D8D MDL No:
Product Description
Catalog Number:
AG002D8D
Chemical Name:
Butanedioic acid, 2-octadecyl-, 1-octadecyl ester
CAS Number:
201155-09-1
Molecular Formula:
C40H77O4-
Molecular Weight:
622.0370
IUPAC Name:
3-octadecoxycarbonylhenicosanoate
InChI:
InChI=1S/C40H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(41)42)40(43)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37H2,1-2H3,(H,41,42)/p-1
InChI Key:
ZVIVMULBNVPAJY-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)[O-])CCCCCCCCCCCCCCCCCC
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
621.582g/mol
Formal Charge:
-1
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
622.052g/mol
Monoisotopic Mass:
621.582g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
18.6
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