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181289-36-1 | Hexanoic acid, 3-cyano-5-methyl-, (3R)-
CAS No: 181289-36-1 Catalog No: AG0022T3 MDL No:
Product Description
Catalog Number:
AG0022T3
Chemical Name:
Hexanoic acid, 3-cyano-5-methyl-, (3R)-
CAS Number:
181289-36-1
Molecular Formula:
C8H13NO2
Molecular Weight:
155.1943
IUPAC Name:
(3R)-3-cyano-5-methylhexanoic acid
InChI:
InChI=1S/C8H13NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-4H2,1-2H3,(H,10,11)/t7-/m1/s1
InChI Key:
MGWZYUMZVZMKTN-SSDOTTSWSA-N
SMILES:
N#C[C@@H](CC(=O)O)CC(C)C
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
155.095g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
155.197g/mol
Monoisotopic Mass:
155.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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