ContaminantDB: 2,3,7,11,15-Pentamethylhexadecanoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:14:37 UTC

Update Date

2016-11-09 01:18:02 UTC

Accession Number

CHEM025226

Identification

Common Name

2,3,7,11,15-Pentamethylhexadecanoic acid

Class

Small Molecule

Description

2,3,7,11,15-Pentamethylhexadecanoic acid is found in fishes. 2,3,7,11,15-Pentamethylhexadecanoic acid is isolated from the oil of the redfish (Sebastes sp.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3,7,11,15-Pentamethylhexadecanoate	Generator

Chemical Formula

C₂₁H₄₂O₂

Average Molecular Mass

326.557 g/mol

Monoisotopic Mass

326.318 g/mol

CAS Registry Number

122706-68-7

IUPAC Name

2,3,7,11,15-pentamethylhexadecanoic acid

Traditional Name

2,3,7,11,15-pentamethylhexadecanoic acid

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(C)C(C)C(O)=O

InChI Identifier

InChI=1S/C21H42O2/c1-16(2)10-7-11-17(3)12-8-13-18(4)14-9-15-19(5)20(6)21(22)23/h16-20H,7-15H2,1-6H3,(H,22,23)

InChI Key

JQTZSEREVATIFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.8e-05 g/L	ALOGPS
logP	7.49	ALOGPS
logP	7.95	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	5.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	99.85 m³·mol⁻¹	ChemAxon
Polarizability	43.03 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	splash10-01ox-9862000000-ccffa5dc37a4b5b3c990	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001i-9544000000-55691eae98a7b989dc21	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	splash10-004i-0269000000-2180d0b7f108094a6fb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ke9-5981000000-c8887f8facf98034010d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9720000000-618c1d283b864f98fbbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0039000000-5d1e5f5ccb98c5787570	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0095000000-26646d49405780c8006b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avi-6390000000-e9bd84de96a7d948462f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0089000000-ef3b9fa55d8a23834de7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-1089000000-ae1895e355d28164497b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9132000000-c177b18ee2d0cc25f2f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-4249000000-d5d9795b47310ba78838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c10-9510000000-ee5f22ca0c942763e40c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5c99df044efd7d0d1d6c	Spectrum