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124502-13-2 | Benzoic acid, 3,5-bis(octadecyloxy)-
CAS No: 124502-13-2 Catalog No: AG000M50 MDL No:
Product Description
Catalog Number:
AG000M50
Chemical Name:
Benzoic acid, 3,5-bis(octadecyloxy)-
CAS Number:
124502-13-2
Molecular Formula:
C43H78O4
Molecular Weight:
659.0770
IUPAC Name:
3,5-dioctadecoxybenzoic acid
InChI:
InChI=1S/C43H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-41-37-40(43(44)45)38-42(39-41)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39H,3-36H2,1-2H3,(H,44,45)
InChI Key:
DGHAMYSZTYSXBM-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOc1cc(OCCCCCCCCCCCCCCCCCC)cc(c1)C(=O)O
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
658.59g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
659.093g/mol
Monoisotopic Mass:
658.59g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
19.1
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