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87141-95-5 | 8-Hexadecenedioic acid, 2-butyl-9-methyl-
CAS No: 87141-95-5 Catalog No: AG004TAN MDL No:
Product Description
Catalog Number:
AG004TAN
Chemical Name:
8-Hexadecenedioic acid, 2-butyl-9-methyl-
CAS Number:
87141-95-5
Molecular Formula:
C21H38O4
Molecular Weight:
354.5240
IUPAC Name:
2-butyl-9-methylhexadec-8-enedioic acid
InChI:
InChI=1S/C21H38O4/c1-3-4-15-19(21(24)25)16-11-7-5-9-13-18(2)14-10-6-8-12-17-20(22)23/h13,19H,3-12,14-17H2,1-2H3,(H,22,23)(H,24,25)
InChI Key:
BOTYLSQJKXSCEB-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)O)CCCCCC=C(CCCCCCC(=O)O)C
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.277g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
354.531g/mol
Monoisotopic Mass:
354.277g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
7.1
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