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5 (S) -HETE lactone

CAT: 0024-sc-205150Size: 25 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-205150Size:25 µg
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CAS Number
127708-42-3

Chemical Information

5(S)-HETE lactone
CAS Number127708-42-3
PubChem CID60060292
IUPAC Name(6S)-6-[(1E,3Z,6Z,9Z)-pentadeca-1,3,6,9-tetraenyl]oxan-2-one
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Heavy Atom Count22
Formal Charge0
Complexity402
SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H]1CCCC(=O)O1
InChI
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h6-7,9-10,12-14,16,19H,2-5,8,11,15,17-18H2,1H3/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
InChIKey
QZMAEYDIHWEEAF-JGKLHWIESA-N
Chemical Structure
2D Structure
2D structure of 5(S)-HETE lactone
CAS: 127708-42-3
CID: 60060292
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count10
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area26.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity402
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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