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NSC166113 2,8-bis(2-hydroxyethyl)nona-2,7-dienedioic acid,Canonical SM

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摘 要:NSC166113 2,8-bis(2-hydroxyethyl)nona-2,7-dienedioic acid,Canonical SMILES: C(CC=C(CCO)C(=O)O)CC=C(CCO)C(=O)O,InChI: InChI=1/C13H20O6/c14-8-6-10(12(16)17)4-2-1-3-5-11(7-9-15)13(18)19/h4-5,,14-15H,1-3,6-9H2,(H,16,17)(H,18,19)/f/h16,18H,Molecular Weigh
[Synonyms]
NSC166113
[Structure]
NSC166113 2,8-bis(2-hydroxyethyl)nona-2,7-dienedioic acid,Canonical SM

[ Properties Computed from Structure]
Molecular Weight272.2943 [g/mol]
Molecular FormulaC13H20O6
XLogP0
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count10
Exact Mass272.125988
MonoIsotopic Mass272.125988
Topological Polar Surface Area115
Heavy Atom Count19
Formal Charge0
Complexity322
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: 2,8-bis(2-hydroxyethyl)nona-2,7-dienedioic acid
Canonical SMILES: C(CC=C(CCO)C(=O)O)CC=C(CCO)C(=O)O
InChI: InChI=1/C13H20O6/c14-8-6-10(12(16)17)4-2-1-3-5-11(7-9-15)13(18)19/h4-5,
14-15H,1-3,6-9H2,(H,16,17)(H,18,19)/f/h16,18H

 
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