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101756-25-6 | Propanedioic acid, 1-[1-(4-methylphenyl)propyl] ester
CAS No: 101756-25-6 Catalog No: AG0005EK MDL No:
Product Description
Catalog Number:
AG0005EK
Chemical Name:
Propanedioic acid, 1-[1-(4-methylphenyl)propyl] ester
CAS Number:
101756-25-6
Molecular Formula:
C13H15O4-
Molecular Weight:
235.2558
IUPAC Name:
3-[1-(4-methylphenyl)propoxy]-3-oxopropanoic acid
InChI:
InChI=1S/C13H16O4/c1-3-11(17-13(16)8-12(14)15)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)
InChI Key:
DXFANIGIQOZRMR-UHFFFAOYSA-N
SMILES:
CCC(c1ccc(cc1)C)OC(=O)CC(=O)[O-]
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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