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87569-08-2 | 5-Octyn-4-one, 3,7,7-trimethyl-, (S)-
CAS No: 87569-08-2 Catalog No: AG004MDY MDL No:
Product Description
Catalog Number:
AG004MDY
Chemical Name:
5-Octyn-4-one, 3,7,7-trimethyl-, (S)-
CAS Number:
87569-08-2
Molecular Formula:
C11H18O
Molecular Weight:
166.2600
IUPAC Name:
(3S)-3,7,7-trimethyloct-5-yn-4-one
InChI:
InChI=1S/C11H18O/c1-6-9(2)10(12)7-8-11(3,4)5/h9H,6H2,1-5H3/t9-/m0/s1
InChI Key:
LUZWQQNWIQFVTN-VIFPVBQESA-N
SMILES:
CC[C@@H](C(=O)C#CC(C)(C)C)C
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
166.136g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.264g/mol
Monoisotopic Mass:
166.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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