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100096-05-7 | 4H-Pyran-4-one, tetrahydro-2,2-dimethyl-5-(phenylmethylene)-
CAS No: 100096-05-7 Catalog No: AG0000WQ MDL No:
Product Description
Catalog Number:
AG0000WQ
Chemical Name:
4H-Pyran-4-one, tetrahydro-2,2-dimethyl-5-(phenylmethylene)-
CAS Number:
100096-05-7
Molecular Formula:
C14H16O2
Molecular Weight:
216.2756
IUPAC Name:
5-benzylidene-2,2-dimethyloxan-4-one
InChI:
InChI=1S/C14H16O2/c1-14(2)9-13(15)12(10-16-14)8-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3
InChI Key:
HSXSNUSOANXVRM-UHFFFAOYSA-N
SMILES:
O=C1CC(C)(C)OCC1=Cc1ccccc1
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.115g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.28g/mol
Monoisotopic Mass:
216.115g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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