Free Chemical Databases
-
[Synonyms]
NSC160524
36867-08-0
[Structure]
[ Properties Computed from Structure]
Molecular Weight 254.32362 [g/mol] Molecular Formula C17H18O2 XLogP 3.4 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 6 Tautomer Count 2 Exact Mass 254.13068 MonoIsotopic Mass 254.13068 Topological Polar Surface Area 37.3 Heavy Atom Count 19 Formal Charge 0 Complexity 252 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-hydroxy-4-phenyl-2-(phenylmethyl)butanal
Canonical SMILES: C1=CC=C(C=C1)CC(CC(C2=CC=CC=C2)O)C=O
InChI: InChI=1/C17H18O2/c18-13-15(11-14-7-3-1-4-8-14)12-17(19)16-9-5-2-6-10-16/
h1-10,13,15,17,19H,11-12H2
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