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2632-59-9 | 9,12-Octadecadienoic acid (9Z,12Z)-, (2S)-3-hydroxy-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester
CAS No: 2632-59-9 Catalog No: AG002SPK MDL No:
Product Description
Catalog Number:
AG002SPK
Chemical Name:
9,12-Octadecadienoic acid (9Z,12Z)-, (2S)-3-hydroxy-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester
CAS Number:
2632-59-9
Molecular Formula:
C39H70O5
Molecular Weight:
618.9701
IUPAC Name:
[1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
InChI:
InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-
InChI Key:
FQNNBQJKEBDPQS-LTEAFHAISA-N
SMILES:
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)CO
Properties
Complexity:
711
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
618.522g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
618.984g/mol
Monoisotopic Mass:
618.522g/mol
Rotatable Bond Count:
35
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
13.7
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