200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 869641-02-1
869641-02-1 | Pentanoic acid, 2-(cyanomethyl)-3-oxo-, ethyl ester
CAS No: 869641-02-1 Catalog No: AG004L41 MDL No:
Product Description
Catalog Number:
AG004L41
Chemical Name:
Pentanoic acid, 2-(cyanomethyl)-3-oxo-, ethyl ester
CAS Number:
869641-02-1
Molecular Formula:
C9H13NO3
Molecular Weight:
183.2044
IUPAC Name:
ethyl 2-(cyanomethyl)-3-oxopentanoate
InChI:
InChI=1S/C9H13NO3/c1-3-8(11)7(5-6-10)9(12)13-4-2/h7H,3-5H2,1-2H3
InChI Key:
SITNUZDMGFDSKF-UHFFFAOYSA-N
SMILES:
N#CCC(C(=O)OCC)C(=O)CC
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.09g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
183.207g/mol
Monoisotopic Mass:
183.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.