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138769-98-9 | 6-Heptynoic acid, 2-cyano-, methyl ester
CAS No: 138769-98-9 Catalog No: AG0019IX MDL No:
Product Description
Catalog Number:
AG0019IX
Chemical Name:
6-Heptynoic acid, 2-cyano-, methyl ester
CAS Number:
138769-98-9
Molecular Formula:
C9H11NO2
Molecular Weight:
165.1891
IUPAC Name:
methyl 2-cyanohept-6-ynoate
InChI:
InChI=1S/C9H11NO2/c1-3-4-5-6-8(7-10)9(11)12-2/h1,8H,4-6H2,2H3
InChI Key:
CWPOFZXDPPWLEI-UHFFFAOYSA-N
SMILES:
COC(=O)C(C#N)CCCC#C
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.192g/mol
Monoisotopic Mass:
165.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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