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70636-99-6 | 2,6,7-Trioxabicyclo[2.2.2]octane,1-butyl-4-(1,1-dimethylethyl)-
CAS No: 70636-99-6 Catalog No: AG005H7F MDL No:
Product Description
Catalog Number:
AG005H7F
Chemical Name:
2,6,7-Trioxabicyclo[2.2.2]octane,1-butyl-4-(1,1-dimethylethyl)-
CAS Number:
70636-99-6
Molecular Formula:
C13H24O3
Molecular Weight:
228.3279
IUPAC Name:
1-butyl-4-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
InChI:
InChI=1S/C13H24O3/c1-5-6-7-13-14-8-12(9-15-13,10-16-13)11(2,3)4/h5-10H2,1-4H3
InChI Key:
UKDUFUPPQRVJFK-UHFFFAOYSA-N
SMILES:
CCCCC12OCC(CO1)(CO2)C(C)(C)C
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.173g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.332g/mol
Monoisotopic Mass:
228.173g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
27.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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