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4-Methylumbelliferyl oleate

CAT: 0127-BUP06242-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06242-01Size:5 mg
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CAS Number
18323-58-5
MDL Number
MFCD00076095
Purity
=98%
Smiles
CCCCCCCC\C=C/CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1

Chemical Information

4-Methylumbelliferyl oleate
CAS Number18323-58-5
PubChem CID6436487
IUPAC Name(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate
Molecular FormulaC28H40O4
Molecular Weight440.6
XLogP9.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Heavy Atom Count32
Formal Charge0
Complexity607
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C28H40O4/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/h10-11,19-22H,3-9,12-18H2,1-2H3/b11-10-
InChIKey
NKQFKJYKCVDLPT-KHPPLWFESA-N
Chemical Structure
2D Structure
2D structure of 4-Methylumbelliferyl oleate
CAS: 18323-58-5
CID: 6436487
Formula: C28H40O4
MW: 440.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.6
XLogP39.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Exact Mass440.29265975
Monoisotopic Mass440.29265975
Topological Polar Surface Area52.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity607
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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