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Home > Other Heterocycles > 80-57-9
80-57-9 | 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CAS No: 80-57-9 Catalog No: AG019R54 MDL No:
Product Description
Catalog Number:
AG019R54
Chemical Name:
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CAS Number:
80-57-9
Molecular Formula:
C10H14O
Molecular Weight:
150.2176
IUPAC Name:
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
InChI:
InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChI Key:
DCSCXTJOXBUFGB-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C2CC1C2(C)C
EC Number:
201-292-4
NSC Number:
6832
FEMA Number:
4216
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
150.104g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
150.221g/mol
Monoisotopic Mass:
150.104g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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