Free Chemical Databases
-
[Synonyms]
NSC19532
[Structure]
[ Properties Computed from Structure]
Molecular Weight 242.35444 [g/mol] Molecular Formula C14H26O3 XLogP 3.5 H-Bond Donor 0 H-Bond Acceptor 3 Rotatable Bond Count 10 Tautomer Count 3 Exact Mass 242.188195 MonoIsotopic Mass 242.188195 Topological Polar Surface Area 43.4 Heavy Atom Count 17 Formal Charge 0 Complexity 234 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: butyl 6-oxo-3-propan-2-ylheptanoate
Canonical SMILES: CCCCOC(=O)CC(CCC(=O)C)C(C)C
InChI: InChI=1/C14H26O3/c1-5-6-9-17-14(16)10-13(11(2)3)8-7-12(4)15/h11,13H,
5-10H2,1-4H3
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