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116854-41-2 | Hexadecanoic acid, 3-oxo-1-cyclohexen-1-yl ester
CAS No: 116854-41-2 Catalog No: AG000DBM MDL No:
Product Description
Catalog Number:
AG000DBM
Chemical Name:
Hexadecanoic acid, 3-oxo-1-cyclohexen-1-yl ester
CAS Number:
116854-41-2
Molecular Formula:
C22H38O3
Molecular Weight:
350.5353
IUPAC Name:
(3-oxocyclohexen-1-yl) hexadecanoate
InChI:
InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22(24)25-21-17-15-16-20(23)19-21/h19H,2-18H2,1H3
InChI Key:
HCNJUHIADFRRSG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)CCC1
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.282g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.543g/mol
Monoisotopic Mass:
350.282g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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