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86115-11-9 | 3,4,5,6,6-PENTAMETHYLHEPT-3-EN-2-ONE
CAS No: 86115-11-9 Catalog No: AG004L2M MDL No:
Product Description
Catalog Number:
AG004L2M
Chemical Name:
3,4,5,6,6-PENTAMETHYLHEPT-3-EN-2-ONE
CAS Number:
86115-11-9
Molecular Formula:
C12H22O
Molecular Weight:
182.3025
IUPAC Name:
(E)-3,4,5,6,6-pentamethylhept-3-en-2-one
InChI:
InChI=1S/C12H22O/c1-8(9(2)11(4)13)10(3)12(5,6)7/h10H,1-7H3/b9-8+
InChI Key:
IXIYWQIFBRZMNR-CMDGGOBGSA-N
SMILES:
CC(=O)C(=C(C(C(C)(C)C)C)C)C
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
182.167g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.307g/mol
Monoisotopic Mass:
182.167g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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