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NCIOpen2_002831,NSC58704, 2-(2-methylpropoxy)ethyl 4-tert-butylbenzoat

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摘 要:NCIOpen2_002831,NSC58704, 2-(2-methylpropoxy)ethyl 4-tert-butylbenzoate,Canonical SMILES: CC(C)COCCOC(=O)C1=CC=C(C=C1)C(C)(C)C,InChI: InChI=1/C17H26O3/c1-13(2)12-19-10-11-20-16(18)14-6-8-15(9-7-14)17(3,,4)5/h6-9,13H,10-12H2,1-5H3,Molecular Weight278.
[Synonyms]
NCIOpen2_002831
NSC58704

[Structure]
NCIOpen2_002831,NSC58704, 2-(2-methylpropoxy)ethyl 4-tert-butylbenzoat

[ Properties Computed from Structure]
Molecular Weight278.38654 [g/mol]
Molecular FormulaC17H26O3
XLogP4.7
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count8
Exact Mass278.188195
MonoIsotopic Mass278.188195
Topological Polar Surface Area35.5
Heavy Atom Count20
Formal Charge0
Complexity283
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: 2-(2-methylpropoxy)ethyl 4-tert-butylbenzoate
Canonical SMILES: CC(C)COCCOC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI: InChI=1/C17H26O3/c1-13(2)12-19-10-11-20-16(18)14-6-8-15(9-7-14)17(3,
4)5/h6-9,13H,10-12H2,1-5H3

 
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