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100972-13-2 | Benzenepentanoic acid, 2-methyl-δ-oxo-, ethyl ester
CAS No: 100972-13-2 Catalog No: AG0003C1 MDL No:MFCD01320209
Product Description
Catalog Number:
AG0003C1
Chemical Name:
Benzenepentanoic acid, 2-methyl-δ-oxo-, ethyl ester
CAS Number:
100972-13-2
Molecular Formula:
C14H18O3
Molecular Weight:
234.2909
MDL Number:
MFCD01320209
IUPAC Name:
ethyl 5-(2-methylphenyl)-5-oxopentanoate
InChI:
InChI=1S/C14H18O3/c1-3-17-14(16)10-6-9-13(15)12-8-5-4-7-11(12)2/h4-5,7-8H,3,6,9-10H2,1-2H3
InChI Key:
YKQSQPIRAFTQAC-UHFFFAOYSA-N
SMILES:
CCOC(=O)CCCC(=O)c1ccccc1C
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
234.295g/mol
Monoisotopic Mass:
234.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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