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NSC612829 tert-butyl 2-phenylethaneperoxoate,Canonical SMILES: CC(C)(C

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摘 要:NSC612829 tert-butyl 2-phenylethaneperoxoate,Canonical SMILES: CC(C)(C)OOC(=O)CC1=CC=CC=C1,InChI: InChI=1/C12H16O3/c1-12(2,3)15-14-11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,Molecular Weight208.25364 [g/mol]Molecular FormulaC12H16O3XLogP2.8H-Bond Donor0
[Synonyms]
NSC612829
[Structure]
NSC612829 tert-butyl 2-phenylethaneperoxoate,Canonical SMILES: CC(C)(C

[ Properties Computed from Structure]
Molecular Weight208.25364 [g/mol]
Molecular FormulaC12H16O3
XLogP2.8
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count5
Exact Mass208.109944
MonoIsotopic Mass208.109944
Topological Polar Surface Area35.5
Heavy Atom Count15
Formal Charge0
Complexity199
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: tert-butyl 2-phenylethaneperoxoate
Canonical SMILES: CC(C)(C)OOC(=O)CC1=CC=CC=C1
InChI: InChI=1/C12H16O3/c1-12(2,3)15-14-11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

 
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