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81548-84-7 | Propanenitrile, 3-[(1,1-dimethyl-5-hexen-2-ynyl)oxy]-
CAS No: 81548-84-7 Catalog No: AG005JUC MDL No:
Product Description
Catalog Number:
AG005JUC
Chemical Name:
Propanenitrile, 3-[(1,1-dimethyl-5-hexen-2-ynyl)oxy]-
CAS Number:
81548-84-7
Molecular Formula:
C11H15NO
Molecular Weight:
177.2429
IUPAC Name:
3-(2-methylhept-6-en-3-yn-2-yloxy)propanenitrile
InChI:
InChI=1S/C11H15NO/c1-4-5-6-8-11(2,3)13-10-7-9-12/h4H,1,5,7,10H2,2-3H3
InChI Key:
IGUPXLAKQHIXQN-UHFFFAOYSA-N
SMILES:
C=CCC#CC(OCCC#N)(C)C
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.115g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.247g/mol
Monoisotopic Mass:
177.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
33A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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