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1,3-Dimyristin-d5

CAT: 0572-TRC-D479617-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D479617-100MGSize:100 mg
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CAS Number
1246523-63-6
Hazard Statement
No Data Available
Smiles
[2H]C([2H])(OC(=O)CCCCCCCCCCCCC)C([2H])(O)C([2H])([2H])OC(=O)CCCCCCCCCCCCC
Molecular Formula
C31 D5 H55 O5
Molecular Weight
517.836
InChI
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/i27D2,28D2,29D
Additionnal Information
IUPAC name: (1,1,2,3,3-pentadeuterio-2-hydroxy-3-tetradecanoyloxypropyl) tetradecanoate

Chemical Information

1,3-Dimyristin-d5

DG(14:0/0:0/14:0) (d5) is a 1,3-diglyceride.

CAS Number1246523-63-6
PubChem CID9543974
IUPAC Name(1,1,2,3,3-pentadeuterio-2-hydroxy-3-tetradecanoyloxypropyl) tetradecanoate
Molecular FormulaC31H60O5
Molecular Weight517.8
XLogP11.9
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count30
Heavy Atom Count36
Formal Charge0
Complexity438
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-27-29(32)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/i27D2,28D2,29D
InChIKey
JADYBWICRJWGBW-IPDPWHDOSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dimyristin-d5
CAS: 1246523-63-6
CID: 9543974
Formula: C31H60O5
MW: 517.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.8
XLogP311.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count30
Exact Mass517.47545874
Monoisotopic Mass517.47545874
Topological Polar Surface Area72.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity438
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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