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82064-56-0 | 1-Hepten-6-yn-3-one, 2-methyl-
CAS No: 82064-56-0 Catalog No: AG004X4M MDL No:
Product Description
Catalog Number:
AG004X4M
Chemical Name:
1-Hepten-6-yn-3-one, 2-methyl-
CAS Number:
82064-56-0
Molecular Formula:
C8H10O
Molecular Weight:
122.1644
IUPAC Name:
2-methylhept-1-en-6-yn-3-one
InChI:
InChI=1S/C8H10O/c1-4-5-6-8(9)7(2)3/h1H,2,5-6H2,3H3
InChI Key:
WCMDLEOIEQQQTN-UHFFFAOYSA-N
SMILES:
CC(=C)C(=O)CCC#C
Properties
Complexity:
168
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
122.073g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
122.167g/mol
Monoisotopic Mass:
122.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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