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13955-51-6 | 2-Cyclohexen-1-one, 3,5,5-trimethyl-6-(1-methylethenyl)-
CAS No: 13955-51-6 Catalog No: AG001B94 MDL No:
Product Description
Catalog Number:
AG001B94
Chemical Name:
2-Cyclohexen-1-one, 3,5,5-trimethyl-6-(1-methylethenyl)-
CAS Number:
13955-51-6
Molecular Formula:
C12H18O
Molecular Weight:
178.2707
IUPAC Name:
3,5,5-trimethyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
InChI:
InChI=1S/C12H18O/c1-8(2)11-10(13)6-9(3)7-12(11,4)5/h6,11H,1,7H2,2-5H3
InChI Key:
ALVWDYQHDCENFZ-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C(C(C1)(C)C)C(=C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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