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857481-29-9 | 6-(3,5-DIMETHYLPHENYL)-6-OXOHEXANOIC ACID
CAS No: 857481-29-9 Catalog No: AG004S6S MDL No:
Product Description
Catalog Number:
AG004S6S
Chemical Name:
6-(3,5-DIMETHYLPHENYL)-6-OXOHEXANOIC ACID
CAS Number:
857481-29-9
Molecular Formula:
C14H18O3
Molecular Weight:
234.2909
IUPAC Name:
6-(3,5-dimethylphenyl)-6-oxohexanoic acid
InChI:
InChI=1S/C14H18O3/c1-10-7-11(2)9-12(8-10)13(15)5-3-4-6-14(16)17/h7-9H,3-6H2,1-2H3,(H,16,17)
InChI Key:
UHOXSWDWMOPKFL-UHFFFAOYSA-N
SMILES:
O=C(c1cc(C)cc(c1)C)CCCCC(=O)O
Properties
Complexity:
263
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:
1
Isotope Atom Count:
0
Molecular Weight:
234.295g/mol
Monoisotopic Mass:
234.126g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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