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116356-90-2 | Butanedioic acid, octadecenyl-, 4-(phenylmethyl) ester (9CI)
CAS No: 116356-90-2 Catalog No: AG000CA5 MDL No:
Product Description
Catalog Number:
AG000CA5
Chemical Name:
Butanedioic acid, octadecenyl-, 4-(phenylmethyl) ester (9CI)
CAS Number:
116356-90-2
Molecular Formula:
C29H45O4-
Molecular Weight:
457.6652
IUPAC Name:
2-(2-oxo-2-phenylmethoxyethyl)icos-3-enoate
InChI:
InChI=1S/C29H46O4/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/h17-23,27H,2-16,24-25H2,1H3,(H,31,32)/p-1
InChI Key:
NYRYPXVJWBQPDX-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCC=CC(C(=O)[O-])CC(=O)OCc1ccccc1
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
457.332g/mol
Formal Charge:
-1
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
457.675g/mol
Monoisotopic Mass:
457.332g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
10.8
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