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(+)-trans,trans-Abscisic Acid-d3

CAT: 0572-TRC-A110098-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A110098-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
82298-40-6
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])\C(=C/C(=O)O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C
Molecular Formula
C15 D3 H17 O4
Molecular Weight
267.335
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1/i1D3
Additionnal Information
IUPAC name: (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
Shipping Conditions
Room Temperature

Chemical Information

(+)-trans,trans-Abscisic Acid-d3
CAS Number82298-40-6
PubChem CID169432435
IUPAC Name(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-(trideuteriomethyl)penta-2,4-dienoic acid
Molecular FormulaC15H20O4
Molecular Weight267.33
XLogP1.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity494
SMILES
[2H]C([2H])([2H])/C(=C\C(=O)O)/C=C/[C@]1(C(=CC(=O)CC1(C)C)C)O
InChI
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1/i1D3
InChIKey
JLIDBLDQVAYHNE-VNMXHFGYSA-N
Chemical Structure
2D Structure
2D structure of (+)-trans,trans-Abscisic Acid-d3
CAS: 82298-40-6
CID: 169432435
Formula: C15H20O4
MW: 267.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight267.33
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass267.15498935
Monoisotopic Mass267.15498935
Topological Polar Surface Area74.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity494
Isotope Atom Count3
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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