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Senecic acid

CAT: 0013-GTR19243058-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19243058-02Size:10 mg
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Description
Senecic acid is a natural product utilized in life science research. It serves as a valuable compound for in vitro biochemical studies and has been investigated in plant metabolism and toxicology research contexts.
CAS Number
13588-16-4
Smiles
[C@@] ([C@@H] (C/C (/C (O) =O) =C/C) C) (C (O) =O) (C) O
Molecular Formula
C10H16O5
Molecular Weight
216.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Senecic acid

occur as diesters of pyrrolizidine bases in alkaloids; RN given refers to (Z)-isomer; structure

CAS Number13588-16-4
PubChem CID6440847
IUPAC Name(2R,3R,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid
Molecular FormulaC10H16O5
Molecular Weight216.23
XLogP0.8
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity294
SMILES
C/C=C(/C[C@@H](C)[C@](C)(C(=O)O)O)\C(=O)O
InChI
InChI=1S/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/b7-4-/t6-,10-/m1/s1
InChIKey
CEYWPVCZMDVGLZ-BEPFRFAYSA-N
Chemical Structure
2D Structure
2D structure of Senecic acid
CAS: 13588-16-4
CID: 6440847
Formula: C10H16O5
MW: 216.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.23
XLogP30.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass216.09977361
Monoisotopic Mass216.09977361
Topological Polar Surface Area94.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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