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4-Methylumbelliferyl stearate

CAT: 0931-TXB-00053-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-TXB-00053-01Size:1 g
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CAS Number
79408-85-8
Bioactivity
4-Methylumbelliferyl stearate is a biochemical reagent.
Smiles
O=C1OC2=C(C(C)=C1)C=CC(OC(CCCCCCCCCCCCCCCCC)=O)=C2
Molecular Formula
C28H42O4
Molecular Weight
442.6307
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Methyllumbelliferyl stearate
CAS Number79408-85-8
PubChem CID133202
IUPAC Name(4-methyl-2-oxochromen-7-yl) octadecanoate
Molecular FormulaC28H42O4
Molecular Weight442.6
XLogP10.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Heavy Atom Count32
Formal Charge0
Complexity568
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C28H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(29)31-24-19-20-25-23(2)21-28(30)32-26(25)22-24/h19-22H,3-18H2,1-2H3
InChIKey
QOIJAZYHGUNKLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyllumbelliferyl stearate
CAS: 79408-85-8
CID: 133202
Formula: C28H42O4
MW: 442.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight442.6
XLogP310.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count18
Exact Mass442.30830982
Monoisotopic Mass442.30830982
Topological Polar Surface Area52.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes