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NSC52304,6636-82-4, 1-cyclopentyl-2-methylbutan-1-one,Canonical SMILES

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摘 要:NSC52304,6636-82-4, 1-cyclopentyl-2-methylbutan-1-one,Canonical SMILES: CCC(C)C(=O)C1CCCC1,InChI: InChI=1/C10H18O/c1-3-8(2)10(11)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,Molecular Weight154.24932 [g/mol]Molecular FormulaC10H18OXLogP2.6H-Bond Donor0H-Bond Accept
[Synonyms]
NSC52304
6636-82-4

[Structure]
NSC52304,6636-82-4, 1-cyclopentyl-2-methylbutan-1-one,Canonical SMILES

[ Properties Computed from Structure]
Molecular Weight154.24932 [g/mol]
Molecular FormulaC10H18O
XLogP2.6
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count3
Exact Mass154.135765
MonoIsotopic Mass154.135765
Topological Polar Surface Area17.1
Heavy Atom Count11
Formal Charge0
Complexity134
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: 1-cyclopentyl-2-methylbutan-1-one
Canonical SMILES: CCC(C)C(=O)C1CCCC1
InChI: InChI=1/C10H18O/c1-3-8(2)10(11)9-6-4-5-7-9/h8-9H,3-7H2,1-2H3

 
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