ChemFOnt: Showing chemical card for (9E)-octadec-9-enedioic acid (CFc000320429)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:42 UTC

Chemfont ID

CFc000320429

Molecule Identification

Common Name

(9E)-octadec-9-enedioic acid

Definition

4494-16-0 belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 4494-16-0 is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₄

Average Molecular Weight

312.45

Monoisotopic Molecular Weight

312.23005951

IUPAC Name

(9E)-octadec-9-enedioic acid

Traditional Name

(9E)-octadec-9-enedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCC\C=C\CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/b2-1+

InChI Key

SBLKVIQSIHEQOF-OWOJBTEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain 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

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.33	ALOGPS
logP	5.46	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.69	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	16	ChemAxon
Refractivity	89.07 m³·mol⁻¹	ChemAxon
Polarizability	38.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7822625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543675

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (9E)-octadec-9-enedioic acid (CFc000320429)

MOL for CFc000320429 ((9E)-octadec-9-enedioic acid)

3D MOL for CFc000320429 ((9E)-octadec-9-enedioic acid)

3D SDF for CFc000320429 ((9E)-octadec-9-enedioic acid)

3D-SDF for CFc000320429 ((9E)-octadec-9-enedioic acid)

PDB for CFc000320429 ((9E)-octadec-9-enedioic acid)

3D PDB for CFc000320429 ((9E)-octadec-9-enedioic acid)

SMILES for CFc000320429 ((9E)-octadec-9-enedioic acid)

INCHI for CFc000320429 ((9E)-octadec-9-enedioic acid)

Structure for CFc000320429 ((9E)-octadec-9-enedioic acid)

3D Structure for CFc000320429 ((9E)-octadec-9-enedioic acid)