Vitamin E-d9

CAT: 0926-GFA23017-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-GFA23017-01Size:1 mg

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CAS Number

131230-17-6

Smiles

C1CCC2=C (C1) C3=C (N2) N=C (NC3=O) N

Molecular Formula

C29H50O2

Molecular Weight

439.8 g/mol

Controlled

Chemical Information

DL-alpha-Tocopherol-d9

CAS Number	131230-17-6
PubChem CID	12359169
IUPAC Name	2-methyl-5,7,8-tris(trideuteriomethyl)-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
Molecular Formula	C29H50O2
Molecular Weight	439.8
XLogP	10.7
Topological Polar Surface Area	29.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Heavy Atom Count	31
Formal Charge	0
Complexity	503

SMILES

[2H]C([2H])([2H])C1=C(C(=C(C2=C1CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C([2H])([2H])[2H])C([2H])([2H])[2H])O

InChI

InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/i5D3,6D3,7D3

InChIKey

GVJHHUAWPYXKBD-SUJHKIPASA-N

Chemical Structure

2D Structure

CAS: 131230-17-6

CID: 12359169

Formula: C29H50O2

MW: 439.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	439.8
XLogP3	10.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Exact Mass	439.437571547
Monoisotopic Mass	439.437571547
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	503
Isotope Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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