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113524-84-8 | Heptanoic acid, 3-chloro-6-methyl-2-oxo-, methyl ester
CAS No: 113524-84-8 Catalog No: AG0008WP MDL No:
Product Description
Catalog Number:
AG0008WP
Chemical Name:
Heptanoic acid, 3-chloro-6-methyl-2-oxo-, methyl ester
CAS Number:
113524-84-8
Molecular Formula:
C9H15ClO3
Molecular Weight:
206.6666
IUPAC Name:
methyl 3-chloro-6-methyl-2-oxoheptanoate
InChI:
InChI=1S/C9H15ClO3/c1-6(2)4-5-7(10)8(11)9(12)13-3/h6-7H,4-5H2,1-3H3
InChI Key:
WLQBPALIDADIAJ-UHFFFAOYSA-N
SMILES:
COC(=O)C(=O)C(CCC(C)C)Cl
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.071g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.666g/mol
Monoisotopic Mass:
206.071g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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