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130675-13-7 | Octanoic acid, 5-ethenyl-7-hydroxy-5-methyl-8-(phenylmethoxy)-, methyl ester, [R-(R*,R*)]- (9CI)
CAS No: 130675-13-7 Catalog No: AG000USW MDL No:
Product Description
Catalog Number:
AG000USW
Chemical Name:
Octanoic acid, 5-ethenyl-7-hydroxy-5-methyl-8-(phenylmethoxy)-, methyl ester, [R-(R*,R*)]- (9CI)
CAS Number:
130675-13-7
Molecular Formula:
C19H28O4
Molecular Weight:
320.4232
IUPAC Name:
methyl 5-ethenyl-7-hydroxy-5-methyl-8-phenylmethoxyoctanoate
InChI:
InChI=1S/C19H28O4/c1-4-19(2,12-8-11-18(21)22-3)13-17(20)15-23-14-16-9-6-5-7-10-16/h4-7,9-10,17,20H,1,8,11-15H2,2-3H3
InChI Key:
YWWDVWUFCDPBLM-UHFFFAOYSA-N
SMILES:
COC(=O)CCC[C@](C[C@H](COCc1ccccc1)O)(C=C)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.199g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
320.429g/mol
Monoisotopic Mass:
320.199g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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