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114311-98-7 | Octadecanoic acid, 5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl ester
CAS No: 114311-98-7 Catalog No: AG000B25 MDL No:
Product Description
Catalog Number:
AG000B25
Chemical Name:
Octadecanoic acid, 5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl ester
CAS Number:
114311-98-7
Molecular Formula:
C36H72O2
Molecular Weight:
536.9557
IUPAC Name:
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] octadecanoate
InChI:
InChI=1S/C36H72O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(37)38-30-33(32(3)29-36(7,8)9)27-26-31(2)28-35(4,5)6/h31-33H,10-30H2,1-9H3
InChI Key:
YESWTXMGBDKPKI-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCC(C(CC(C)(C)C)C)CCC(CC(C)(C)C)C
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
536.553g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
536.97g/mol
Monoisotopic Mass:
536.553g/mol
Rotatable Bond Count:
27
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
15.8
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