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12-Doxyl stearic acid

CAT: 0926-FD22610-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FD22610-01Size:1 mg
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CAS Number
29545-47-9
Synonyms
2- (10-Carboxydecyl) -2-hexyl-4,4-dimethyl-3-oxazolidinyloxy
MDL Number
MFCD00010154
Smiles
CCCCCCC1 (CCCCCCCCCCC (=O) O) OCC (C) (C) N1[O]
Molecular Formula
C22H42NO4
Molecular Weight
384.57 g/mol
Controlled
No

Chemical Information

12-Doxylstearic acid

structure given in first source

CAS Number29545-47-9
PubChem CID3035431
Molecular FormulaC22H42NO4
Molecular Weight384.6
XLogP4.3
Topological Polar Surface Area50.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Heavy Atom Count27
Formal Charge0
Complexity427
SMILES
CCCCC(C)C1(N(C(CO1)(C)C)[O])CCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42NO4/c1-5-6-15-19(2)22(23(26)21(3,4)18-27-22)17-14-12-10-8-7-9-11-13-16-20(24)25/h19H,5-18H2,1-4H3,(H,24,25)
InChIKey
BZLDGZBNMOECGO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 12-Doxylstearic acid
CAS: 29545-47-9
CID: 3035431
Formula: C22H42NO4
MW: 384.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.6
XLogP34.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count15
Exact Mass384.31138382
Monoisotopic Mass384.31138382
Topological Polar Surface Area50.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity427
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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