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113597-22-1 | 2-Nonenoic acid, 6-hydroxy-2-methyl-8-oxo-, (E)- (9CI)
CAS No: 113597-22-1 Catalog No: AG00093E MDL No:
Product Description
Catalog Number:
AG00093E
Chemical Name:
2-Nonenoic acid, 6-hydroxy-2-methyl-8-oxo-, (E)- (9CI)
CAS Number:
113597-22-1
Molecular Formula:
C10H16O4
Molecular Weight:
200.2316
IUPAC Name:
6-hydroxy-2-methyl-8-oxonon-2-enoic acid
InChI:
InChI=1S/C10H16O4/c1-7(10(13)14)4-3-5-9(12)6-8(2)11/h4,9,12H,3,5-6H2,1-2H3,(H,13,14)
InChI Key:
VJYLNJKQJSNMLB-UHFFFAOYSA-N
SMILES:
CC(=O)CC(CC/C=C(/C(=O)O)\C)O
Properties
Complexity:
243
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.105g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
200.234g/mol
Monoisotopic Mass:
200.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
0.3
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