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20577-46-2 | Octanoic acid, 4,7-dioxo-
CAS No: 20577-46-2 Catalog No: AG002ACQ MDL No:
Product Description
Catalog Number:
AG002ACQ
Chemical Name:
Octanoic acid, 4,7-dioxo-
CAS Number:
20577-46-2
Molecular Formula:
C8H12O4
Molecular Weight:
172.1785
IUPAC Name:
4,7-dioxooctanoic acid
InChI:
InChI=1S/C8H12O4/c1-6(9)2-3-7(10)4-5-8(11)12/h2-5H2,1H3,(H,11,12)
InChI Key:
PTSAPRTVUVUNGB-UHFFFAOYSA-N
SMILES:
O=C(CCC(=O)O)CCC(=O)C
NSC Number:
54637
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
172.18g/mol
Monoisotopic Mass:
172.074g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.9
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