ContaminantDB: (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:17:55 UTC

Update Date

2016-11-09 01:18:38 UTC

Accession Number

CHEM028214

Identification

Common Name

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid

Class

Small Molecule

Description

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is found in garden tomato. (2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid is produced by a mutant tomato variety 'flacca' deficient in abscisic acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(2E,4E)-2,7-Dimethyl-2,4-octadienedioate	Generator
(2E,4E)-2,7-Dimethylocta-2,4-dienedioate	HMDB

Chemical Formula

C₁₀H₁₄O₄

Average Molecular Mass

198.216 g/mol

Monoisotopic Mass

198.089 g/mol

CAS Registry Number

110107-15-8

IUPAC Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

Traditional Name

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

SMILES

CC(C\C=C\C=C(/C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+

InChI Key

ZBXYMKUZCWCGPC-BDWKERMESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Methyl-branched fatty acid
Branched fatty acid
Unsaturated fatty acid
Dicarboxylic 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	0.67 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	53.08 m³·mol⁻¹	ChemAxon
Polarizability	20.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0fi3-6900000000-12e7aff180eb1b681d0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00fr-9221000000-c91ee355d3a349f31559	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	splash10-0002-0900000000-25a79c8e005ceca5cfd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc1-3900000000-ad0c0ae1a8b982efac48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9700000000-d309cc31171fd262fefe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-db0c1e584ddfe751970e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0900000000-ce20476435b9c13fe484	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abc-9700000000-252575cdae89708d505a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-894d391d8374fa52e9a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-be85634741f23bab0b61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-9200000000-fe7abad923fa8624e84d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0032-1900000000-f2ca447f4c25010b3a9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-9000000000-03c17603534dbee984d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9200000000-011f7880e95d942d8634	Spectrum