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Eicosyl ferulate

CAT: 0926-IFA88279-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-IFA88279-01Size:5 mg
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CAS Number
133882-79-8
MDL Number
MFCD23103673
Smiles
CC (C) (C) OC (=O) NC1=C (C=CC (=C1) C2=CC3=C (NC=C3Br) N=C2) OC
Molecular Formula
C30H50O4
Molecular Weight
474.7 g/mol
Controlled
No

Chemical Information

(E)-Ferulic Acid Eicosyl Ester
CAS Number133882-79-8
PubChem CID6440080
IUPAC Nameicosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC30H50O4
Molecular Weight474.7
XLogP11.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count23
Heavy Atom Count34
Formal Charge0
Complexity490
SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+
InChIKey
UBNJQWYYWIBSGN-ZNTNEXAZSA-N
Chemical Structure
2D Structure
2D structure of (E)-Ferulic Acid Eicosyl Ester
CAS: 133882-79-8
CID: 6440080
Formula: C30H50O4
MW: 474.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.7
XLogP311.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count23
Exact Mass474.37091007
Monoisotopic Mass474.37091007
Topological Polar Surface Area55.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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