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3-[5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one,Canonical SMILES

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摘 要: 3-[5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one,Canonical SMILES: C1COC(=O)C1=CCCCC=C2CCOC2=O,InChI: InChI=1/C13H16O4/c14-12-10(6-8-16-12)4-2-1-3-5-11-7-9-17-13(11)15/h4-5H,,1-3,6-9H2,Molecular Weight236.26374 [g/mol]Molecular FormulaC13H16O4XL
[Synonyms]

[Structure]
 3-[5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one,Canonical SMILES

[ Properties Computed from Structure]
Molecular Weight236.26374 [g/mol]
Molecular FormulaC13H16O4
XLogP1.7
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass236.104859
MonoIsotopic Mass236.104859
Topological Polar Surface Area52.6
Heavy Atom Count17
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[5-(2-oxooxolan-3-ylidene)pentylidene]oxolan-2-one
Canonical SMILES: C1COC(=O)C1=CCCCC=C2CCOC2=O
InChI: InChI=1/C13H16O4/c14-12-10(6-8-16-12)4-2-1-3-5-11-7-9-17-13(11)15/h4-5H,
1-3,6-9H2

 
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