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87822-19-3 | 1,3-Cyclohexanedione, 5-(2,3,5-trimethylphenyl)-
CAS No: 87822-19-3 Catalog No: AG004EOA MDL No:
Product Description
Catalog Number:
AG004EOA
Chemical Name:
1,3-Cyclohexanedione, 5-(2,3,5-trimethylphenyl)-
CAS Number:
87822-19-3
Molecular Formula:
C15H18O2
Molecular Weight:
230.3022
IUPAC Name:
5-(2,3,5-trimethylphenyl)cyclohexane-1,3-dione
InChI:
InChI=1S/C15H18O2/c1-9-4-10(2)11(3)15(5-9)12-6-13(16)8-14(17)7-12/h4-5,12H,6-8H2,1-3H3
InChI Key:
RDZHGUMHIAAULX-UHFFFAOYSA-N
SMILES:
O=C1CC(=O)CC(C1)c1cc(C)cc(c1C)C
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.131g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.307g/mol
Monoisotopic Mass:
230.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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