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Methyl 12-hydroxy-9 (E) -octadecenoate

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Description
Methyl 12-hydroxy-9 (E) -octadecenoate (Methyl (E) -12-hydroxyoctadec-9-enoate) is an ester product.
CAS Number
23224-20-6
Product Name Alternative
Methyl (E) -12-hydroxyoctadec-9-enoate
UNSPSC
12352211
Target
Biochemical Assay Reagents
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/methyl-12-hydroxy-9-e-octadecenoate.html
Smiles
O=C(CCCCCCC/C=C/CC(CCCCCC)O)OC
Molecular Formula
C19H36O3
Molecular Weight
312.49
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Methyl 12-hydroxyoctadec-9-enoate

See also: Methyl Ricinoleate (annotation moved to).

CAS Number23224-20-6
PubChem CID8841
IUPAC Namemethyl 12-hydroxyoctadec-9-enoate
Molecular FormulaC19H36O3
Molecular Weight312.5
XLogP6.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count16
Heavy Atom Count22
Formal Charge0
Complexity274
SMILES
CCCCCCC(CC=CCCCCCCCC(=O)OC)O
InChI
InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3
InChIKey
XKGDWZQXVZSXAO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 12-hydroxyoctadec-9-enoate
CAS: 23224-20-6
CID: 8841
Formula: C19H36O3
MW: 312.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight312.5
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count16
Exact Mass312.26644501
Monoisotopic Mass312.26644501
Topological Polar Surface Area46.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes