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113474-90-1 | 2-Heptyn-1-one, 1-cyclohexyl-
CAS No: 113474-90-1 Catalog No: AG0008PT MDL No:
Product Description
Catalog Number:
AG0008PT
Chemical Name:
2-Heptyn-1-one, 1-cyclohexyl-
CAS Number:
113474-90-1
Molecular Formula:
C13H20O
Molecular Weight:
192.2973
IUPAC Name:
1-cyclohexylhept-2-yn-1-one
InChI:
InChI=1S/C13H20O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h12H,2-7,9-10H2,1H3
InChI Key:
VODFDOMJSCPBCR-UHFFFAOYSA-N
SMILES:
CCCCC#CC(=O)C1CCCCC1
Properties
Complexity:
235
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
192.151g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
192.302g/mol
Monoisotopic Mass:
192.151g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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