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50746-55-9 | Bicyclo[3.1.1]heptane,2,6,6-trimethyl-3-(2-propen-1-yl)-, (1R,2S,3R,5R)-rel-
CAS No: 50746-55-9 Catalog No: AG006W5B MDL No:
Product Description
Catalog Number:
AG006W5B
Chemical Name:
Bicyclo[3.1.1]heptane,2,6,6-trimethyl-3-(2-propen-1-yl)-, (1R,2S,3R,5R)-rel-
CAS Number:
50746-55-9
Molecular Formula:
C13H22
Molecular Weight:
178.3138
IUPAC Name:
2,6,6-trimethyl-3-prop-2-enylbicyclo[3.1.1]heptane
InChI:
InChI=1S/C13H22/c1-5-6-10-7-11-8-12(9(10)2)13(11,3)4/h5,9-12H,1,6-8H2,2-4H3
InChI Key:
IKMZOQZLQUAFMZ-UHFFFAOYSA-N
SMILES:
C=CCC1CC2CC(C1C)C2(C)C
NSC Number:
244848
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.172g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.319g/mol
Monoisotopic Mass:
178.172g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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