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149539-02-6 | Butanedioic acid, mono[2,6-dimethyl-4-[(1E)-2-(2-thienyl)ethenyl]phenyl] ester
CAS No: 149539-02-6 Catalog No: AG001LSQ MDL No:
Product Description
Catalog Number:
AG001LSQ
Chemical Name:
Butanedioic acid, mono[2,6-dimethyl-4-[(1E)-2-(2-thienyl)ethenyl]phenyl] ester
CAS Number:
149539-02-6
Molecular Formula:
C18H17O4S-
Molecular Weight:
329.3902
IUPAC Name:
4-[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenoxy]-4-oxobutanoic acid
InChI:
InChI=1S/C18H18O4S/c1-12-10-14(5-6-15-4-3-9-23-15)11-13(2)18(12)22-17(21)8-7-16(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)
InChI Key:
OIDYLVFJAIPWBI-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCC(=O)Oc1c(C)cc(cc1C)/C=C/c1cccs1
Properties
Complexity:
436
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.093g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.398g/mol
Monoisotopic Mass:
330.093g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.8
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