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70636-95-2 | 2,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-propyl-
CAS No: 70636-95-2 Catalog No: AG005TH0 MDL No:
Product Description
Catalog Number:
AG005TH0
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane,4-(1,1-dimethylethyl)-1-propyl-
CAS Number:
70636-95-2
Molecular Formula:
C12H22O3
Molecular Weight:
214.3013
IUPAC Name:
4-tert-butyl-1-propyl-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C12H22O3/c1-5-6-12-13-7-11(8-14-12,9-15-12)10(2,3)4/h5-9H2,1-4H3
InChI Key:
FQIMECQOOZKMKC-UHFFFAOYSA-N
SMILES:
CCCC12OCC(CO1)(CO2)C(C)(C)C
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.157g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
214.305g/mol
Monoisotopic Mass:
214.157g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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