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139542-29-3 | 2H-Pyran-2-one, 4-methyl-6-(4,6,6-trimethyl-2-oxo-3-cyclohexen-1-yl)-
CAS No: 139542-29-3 Catalog No: AG001B7B MDL No:
Product Description
Catalog Number:
AG001B7B
Chemical Name:
2H-Pyran-2-one, 4-methyl-6-(4,6,6-trimethyl-2-oxo-3-cyclohexen-1-yl)-
CAS Number:
139542-29-3
Molecular Formula:
C15H18O3
Molecular Weight:
246.3016
IUPAC Name:
4-methyl-6-(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl)pyran-2-one
InChI:
InChI=1S/C15H18O3/c1-9-6-12(18-13(17)7-9)14-11(16)5-10(2)8-15(14,3)4/h5-7,14H,8H2,1-4H3
InChI Key:
NNIPWKXDBPRGOK-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C(C(C1)(C)C)c1cc(C)cc(=O)o1
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.126g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.306g/mol
Monoisotopic Mass:
246.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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