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113629-81-5 | 1,3-Cyclohexanedione, 2-(1-oxohexadecenyl)- (9CI)
CAS No: 113629-81-5 Catalog No: AG00096Y MDL No:
Product Description
Catalog Number:
AG00096Y
Chemical Name:
1,3-Cyclohexanedione, 2-(1-oxohexadecenyl)- (9CI)
CAS Number:
113629-81-5
Molecular Formula:
C22H36O3
Molecular Weight:
348.5194
IUPAC Name:
2-hexadec-2-enoylcyclohexane-1,3-dione
InChI:
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h14,16,22H,2-13,15,17-18H2,1H3
InChI Key:
OKDLUIXFOICXQH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCC=CC(=O)C1C(=O)CCCC1=O
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.266g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.527g/mol
Monoisotopic Mass:
348.266g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
7.1
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