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3-Heptyne, 2,2,5,6,6-pentamethyl 2,2,5,6,6-pentamethylhept-3-yne,Canon

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摘 要:3-Heptyne, 2,2,5,6,6-pentamethyl 2,2,5,6,6-pentamethylhept-3-yne,Canonical SMILES: CC(C#CC(C)(C)C)C(C)(C)C,InChI: InChI=1/C12H22/c1-10(12(5,6)7)8-9-11(2,3)4/h10H,1-7H3,Molecular Weight166.30308 [g/mol]Molecular FormulaC12H22XLogP5.6H-Bond Donor0H-Bon
[Synonyms]
3-Heptyne, 2,2,5,6,6-pentamethyl
[Structure]
3-Heptyne, 2,2,5,6,6-pentamethyl 2,2,5,6,6-pentamethylhept-3-yne,Canon

[ Properties Computed from Structure]
Molecular Weight166.30308 [g/mol]
Molecular FormulaC12H22
XLogP5.6
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count2
Exact Mass166.172151
MonoIsotopic Mass166.172151
Topological Polar Surface Area0
Heavy Atom Count12
Formal Charge0
Complexity196
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2,2,5,6,6-pentamethylhept-3-yne
Canonical SMILES: CC(C#CC(C)(C)C)C(C)(C)C
InChI: InChI=1/C12H22/c1-10(12(5,6)7)8-9-11(2,3)4/h10H,1-7H3

 
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