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(±)-Tuberonic Acid (~90%)

CAT: 0572-TRC-T897110-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T897110-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
221682-86-6
Synonyms
2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxocyclopentaneacetic Acid; 2-[(2Z)-5-Hydroxy-2-pentenyl]-3-oxo-cyclopentaneacetic Acid; 2-[(2Z)-5-Hydroxy-2-penten-1-yl]-3-oxo-cyclopentaneacetic Acid; 3-Oxo-2-(4-hydroxy-2-(Z)-pentenyl)cyclopentane-1-acetic Acid; TA; 12OHJA;
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
O=C1CCC(CC(O)=O)C1C/C=C\CCO
Molecular Formula
C12H18O4
Molecular Weight
226.27
InChI
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-
Additionnal Information
IUPAC name: (Z)-2-(2-(5-hydroxypent-2-en-1-yl)-3-oxocyclopentyl)acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(inverted exclamation markA)-Tuberonic Acid
CAS Number221682-86-6
PubChem CID10878859
IUPAC Name2-[2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetic acid
Molecular FormulaC12H18O4
Molecular Weight226.27
XLogP0.4
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count16
Formal Charge0
Complexity283
SMILES
C1CC(=O)C(C1CC(=O)O)C/C=C\CCO
InChI
InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/b2-1-
InChIKey
RZGFUGXQKMEMOO-UPHRSURJSA-N
Chemical Structure
2D Structure
2D structure of (inverted exclamation markA)-Tuberonic Acid
CAS: 221682-86-6
CID: 10878859
Formula: C12H18O4
MW: 226.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight226.27
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass226.12050905
Monoisotopic Mass226.12050905
Topological Polar Surface Area74.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity283
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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