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179259-37-1 | 2-Cyclohexen-1-one, 2,6,6-trimethyl-5-(1-methylethenyl)-, (5S)-
CAS No: 179259-37-1 Catalog No: AG0026W8 MDL No:
Product Description
Catalog Number:
AG0026W8
Chemical Name:
2-Cyclohexen-1-one, 2,6,6-trimethyl-5-(1-methylethenyl)-, (5S)-
CAS Number:
179259-37-1
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
(5S)-2,6,6-trimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
InChI:
InChI=1S/C12H18O/c1-8(2)10-7-6-9(3)11(13)12(10,4)5/h6,10H,1,7H2,2-5H3/t10-/m0/s1
InChI Key:
OSFWEYIAEHHWNV-JTQLQIEISA-N
SMILES:
CC(=C)[C@@H]1CC=C(C(=O)C1(C)C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
178.136g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.275g/mol
Monoisotopic Mass:
178.136g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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