Free Chemical Databases
-
[Synonyms]
Thymol isobutyrate
NSC21848
5451-67-2
[Structure]
[ Properties Computed from Structure]
Molecular Weight 220.3074 [g/mol] Molecular Formula C14H20O2 XLogP 4 H-Bond Donor 0 H-Bond Acceptor 2 Rotatable Bond Count 4 Exact Mass 220.14633 MonoIsotopic Mass 220.14633 Topological Polar Surface Area 26.3 Heavy Atom Count 16 Formal Charge 0 Complexity 233 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate
Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC(=O)C(C)C
InChI: InChI=1/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3
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