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88459-70-5 | 6-Heptynoic acid, 2-acetyl-, ethyl ester
CAS No: 88459-70-5 Catalog No: AG004F9V MDL No:
Product Description
Catalog Number:
AG004F9V
Chemical Name:
6-Heptynoic acid, 2-acetyl-, ethyl ester
CAS Number:
88459-70-5
Molecular Formula:
C11H16O3
Molecular Weight:
196.2429
IUPAC Name:
ethyl 2-acetylhept-6-ynoate
InChI:
InChI=1S/C11H16O3/c1-4-6-7-8-10(9(3)12)11(13)14-5-2/h1,10H,5-8H2,2-3H3
InChI Key:
LNDMYDBYRBCUQX-UHFFFAOYSA-N
SMILES:
C#CCCCC(C(=O)OCC)C(=O)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.11g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.246g/mol
Monoisotopic Mass:
196.11g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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