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189625-51-2 | Octadecanedioic acid, 1-(phenylmethyl) ester
CAS No: 189625-51-2 Catalog No: AG002DTJ MDL No:MFCD09991736
Product Description
Catalog Number:
AG002DTJ
Chemical Name:
Octadecanedioic acid, 1-(phenylmethyl) ester
CAS Number:
189625-51-2
Molecular Formula:
C25H39O4-
Molecular Weight:
403.5748
MDL Number:
MFCD09991736
IUPAC Name:
18-oxo-18-phenylmethoxyoctadecanoic acid
InChI:
InChI=1S/C25H40O4/c26-24(27)20-16-11-9-7-5-3-1-2-4-6-8-10-12-17-21-25(28)29-22-23-18-14-13-15-19-23/h13-15,18-19H,1-12,16-17,20-22H2,(H,26,27)
InChI Key:
XVVPERDGHHTWJI-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
Properties
Complexity:
402
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.293g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.591g/mol
Monoisotopic Mass:
404.293g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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