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89375-07-5 | 2-Heptyn-1-one, 6-methyl-1-phenyl-
CAS No: 89375-07-5 Catalog No: AG003WMX MDL No:
Product Description
Catalog Number:
AG003WMX
Chemical Name:
2-Heptyn-1-one, 6-methyl-1-phenyl-
CAS Number:
89375-07-5
Molecular Formula:
C14H16O
Molecular Weight:
200.2762
IUPAC Name:
6-methyl-1-phenylhept-2-yn-1-one
InChI:
InChI=1S/C14H16O/c1-12(2)8-6-7-11-14(15)13-9-4-3-5-10-13/h3-5,9-10,12H,6,8H2,1-2H3
InChI Key:
XOFHRYYUTULFRY-UHFFFAOYSA-N
SMILES:
CC(CCC#CC(=O)c1ccccc1)C
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.12g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.281g/mol
Monoisotopic Mass:
200.12g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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