ContaminantDB: 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:14:49 UTC

Update Date

2016-11-09 01:18:37 UTC

Accession Number

CHEM028140

Identification

Common Name

3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate

Class

Small Molecule

Description

3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate is found in fats and oils. 3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate is a constituent of the pods of Moringa oleifera (horseradish tree).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoic acid	Generator
3-[(2E)-Hept-2-en-1-yloxy]-2-hydroxypropyl undecanoic acid	HMDB

Chemical Formula

C₂₁H₄₀O₄

Average Molecular Mass

356.540 g/mol

Monoisotopic Mass

356.293 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate

Traditional Name

3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate

SMILES

CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC

InChI Identifier

InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+

InChI Key

AQZFORIMCWMRNP-FYWRMAATSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-alkyl,3-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 3-positions through an ether and an ester linkage, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1-alkyl,3-acylglycerols

Alternative Parents

Substituents

1-alkyl,3-acylglycerol
Fatty acid ester
Glycerol ether
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00054 g/L	ALOGPS
logP	6.12	ALOGPS
logP	5.95	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	104.49 m³·mol⁻¹	ChemAxon
Polarizability	45.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ov-4941000000-942887ac661ead652c88	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-002o-9522000000-90c3c564e0658fcfccbf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0906000000-c3b8148471a59e10ae9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xs-5901000000-04870de2144c475b2277	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xv-9500000000-312d292379ef15a0eb44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05n0-0903000000-4fcec63c2790d503ebf7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-1900000000-304ef10a37b364303e98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-07bu-6900000000-9255428d62a3d81e9b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-2498000000-2fce82008613bd6df3b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4m-9843000000-7a3803c8157c96b53271	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9000000000-276af56f51e15cf2440c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-4869000000-f938e0cb5dcff803e72b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-5912000000-2c2affa1c55345558d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1900000000-39ad686bf77f693a714c	Spectrum