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31045-11-1 | 1-Oxaspiro[2.5]octane-2-carboxylic acid, 2-methyl-, sodium salt (1:1)
CAS No: 31045-11-1 Catalog No: AG003206 MDL No:
Product Description
Catalog Number:
AG003206
Chemical Name:
1-Oxaspiro[2.5]octane-2-carboxylic acid, 2-methyl-, sodium salt (1:1)
CAS Number:
31045-11-1
Molecular Formula:
C9H13NaO3
Molecular Weight:
192.1875
IUPAC Name:
2-methyl-1-oxaspiro[2.5]octane-2-carboxylic acid
InChI:
InChI=1S/C9H14O3/c1-8(7(10)11)9(12-8)5-3-2-4-6-9/h2-6H2,1H3,(H,10,11)
InChI Key:
FJZZUNAATPNYRV-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1(C)OC21CCCCC2.[Na+]
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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