ChemFOnt: Showing chemical card for (4E)-2-hydroxyundec-4-enoic acid (CFc000320125)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:08 UTC

Chemfont ID

CFc000320125

Molecule Identification

Common Name

(4E)-2-hydroxyundec-4-enoic acid

Definition

SCHEMBL9577937 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. SCHEMBL9577937 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀O₃

Average Molecular Weight

200.278

Monoisotopic Molecular Weight

200.141244504

IUPAC Name

(4E)-2-hydroxyundec-4-enoic acid

Traditional Name

(4E)-2-hydroxyundec-4-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\CC(O)C(O)=O

InChI Identifier

InChI=1S/C11H20O3/c1-2-3-4-5-6-7-8-9-10(12)11(13)14/h7-8,10,12H,2-6,9H2,1H3,(H,13,14)/b8-7+

InChI Key

YDCXOHSIKARTFC-BQYQJAHWSA-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
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Unsaturated fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	0.5 g/L	ALOGPS
logP	3.88	ALOGPS
logP	2.8	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.69 m³·mol⁻¹	ChemAxon
Polarizability	23.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

14390488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19751832

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4E)-2-hydroxyundec-4-enoic acid (CFc000320125)

MOL for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

3D MOL for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

3D SDF for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

3D-SDF for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

PDB for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

3D PDB for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

SMILES for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

INCHI for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

Structure for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)

3D Structure for CFc000320125 ((4E)-2-hydroxyundec-4-enoic acid)