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101139-55-3 | Butanedioic acid, 2-octadecyl-, 4-(phenylmethyl) ester
CAS No: 101139-55-3 Catalog No: AG0003TF MDL No:
Product Description
Catalog Number:
AG0003TF
Chemical Name:
Butanedioic acid, 2-octadecyl-, 4-(phenylmethyl) ester
CAS Number:
101139-55-3
Molecular Formula:
C29H47O4-
Molecular Weight:
459.6811
IUPAC Name:
2-(2-oxo-2-phenylmethoxyethyl)icosanoate
InChI:
InChI=1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(29(31)32)24-28(30)33-25-26-21-18-17-19-22-26/h17-19,21-22,27H,2-16,20,23-25H2,1H3,(H,31,32)/p-1
InChI Key:
ZFXHCBFFJHTJLD-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCC(C(=O)[O-])CC(=O)OCc1ccccc1
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.347g/mol
Formal Charge:
-1
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
459.691g/mol
Monoisotopic Mass:
459.347g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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