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798567-88-1 | Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyl-6-octenyl]oxy]-, methyl ester
CAS No: 798567-88-1 Catalog No: AG00555B MDL No:
Product Description
Catalog Number:
AG00555B
Chemical Name:
Benzoic acid, 3,4,5-tris[[(3S)-3,7-dimethyl-6-octenyl]oxy]-, methyl ester
CAS Number:
798567-88-1
Molecular Formula:
C38H62O5
Molecular Weight:
598.8959
IUPAC Name:
methyl 3,4,5-tris[(3S)-3,7-dimethyloct-6-enoxy]benzoate
InChI:
InChI=1S/C38H62O5/c1-28(2)14-11-17-31(7)20-23-41-35-26-34(38(39)40-10)27-36(42-24-21-32(8)18-12-15-29(3)4)37(35)43-25-22-33(9)19-13-16-30(5)6/h14-16,26-27,31-33H,11-13,17-25H2,1-10H3/t31-,32-,33-/m0/s1
InChI Key:
QEQITJYZIFZGPD-ZDCRTTOTSA-N
SMILES:
COC(=O)c1cc(OCC[C@H](CCC=C(C)C)C)c(c(c1)OCC[C@H](CCC=C(C)C)C)OCC[C@H](CCC=C(C)C)C
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
598.46g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
598.909g/mol
Monoisotopic Mass:
598.46g/mol
Rotatable Bond Count:
23
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.6
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