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Vitamin E Impurity 4

CAT: 1596-AR-V06813-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06813-06Size:250 Units
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CAS Number
86993-71-7
Molecular Formula
C30H52O2
Molecular Weight
444.74
API Name
Vitamin e

Chemical Information

4-Methoxy-2,3,6-trimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-EN-1-YL]phenol
CAS Number86993-71-7
PubChem CID71750150
IUPAC Name4-methoxy-2,3,6-trimethyl-5-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenol
Molecular FormulaC30H52O2
Molecular Weight444.7
XLogP11.7
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Heavy Atom Count32
Formal Charge0
Complexity511
SMILES
CC1=C(C(=C(C(=C1O)C)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OC)C
InChI
InChI=1S/C30H52O2/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-18-24(5)19-20-28-27(8)29(31)25(6)26(7)30(28)32-9/h19,21-23,31H,10-18,20H2,1-9H3/b24-19+/t22-,23-/m1/s1
InChIKey
OSASXCLFHSTYLS-OLOZJIBXSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxy-2,3,6-trimethyl-5-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-EN-1-YL]phenol
CAS: 86993-71-7
CID: 71750150
Formula: C30H52O2
MW: 444.7
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight444.7
XLogP311.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Exact Mass444.396730897
Monoisotopic Mass444.396730897
Topological Polar Surface Area29.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity511
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