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146726-21-8 | 2-Buten-1-one, 1-[(1R,6S)-2,2,6-trimethylcyclohexyl]-, (2E)-
CAS No: 146726-21-8 Catalog No: AG001E9P MDL No:
Product Description
Catalog Number:
AG001E9P
Chemical Name:
2-Buten-1-one, 1-[(1R,6S)-2,2,6-trimethylcyclohexyl]-, (2E)-
CAS Number:
146726-21-8
Molecular Formula:
C13H22O
Molecular Weight:
194.3132
IUPAC Name:
1-[(1R,6S)-2,2,6-trimethylcyclohexyl]but-2-en-1-one
InChI:
InChI=1S/C13H22O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12-/m0/s1
InChI Key:
DDDIVAXBYDCLRR-JQWIXIFHSA-N
SMILES:
C/C=C/C(=O)[C@@H]1[C@@H](C)CCCC1(C)C
Properties
Complexity:
238
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
194.167g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.318g/mol
Monoisotopic Mass:
194.167g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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