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125003-12-5 | Docosanoic acid, 2-(4-hydroxyphenyl)ethyl ester
CAS No: 125003-12-5 Catalog No: AG000MYX MDL No:
Product Description
Catalog Number:
AG000MYX
Chemical Name:
Docosanoic acid, 2-(4-hydroxyphenyl)ethyl ester
CAS Number:
125003-12-5
Molecular Formula:
C30H52O3
Molecular Weight:
460.7321
IUPAC Name:
2-(4-hydroxyphenyl)ethyl docosanoate
InChI:
InChI=1S/C30H52O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(32)33-27-26-28-22-24-29(31)25-23-28/h22-25,31H,2-21,26-27H2,1H3
InChI Key:
KFEVDPWXEVUUMW-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.392g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
460.743g/mol
Monoisotopic Mass:
460.392g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.3
Literature
| Title | Journal |
|---|---|
| New phenylethanoids from Buddleja cordata subsp. cordata. | Planta medica 20000401 |
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