ChemFOnt: Showing chemical card for 5-Hydroxy-4-octanone (CFc000335022)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:19 UTC

Chemfont ID

CFc000335022

Molecule Identification

Common Name

5-Hydroxy-4-octanone

Definition

(±)-5-hydroxy-4-octanone is a member of the class of compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn (±)-5-hydroxy-4-octanone is soluble (in water) and a very weakly acidic compound (based on its pKa). Within the cell, (±)-5-hydroxy-4-octanone is primarily located in the cytoplasm. It can also be found in the extracellular space.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₆O₂

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

IUPAC Name

5-hydroxyoctan-4-one

Traditional Name

5-hydroxyoctan-4-one

CAS Registry Number

496-77-5

SMILES

CCCC(O)C(=O)CCC

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3

InChI Key

BVEYJWQCMOVMAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharides

Alternative Parents

Substituents

Monosaccharide
Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Exogenous (HMDB: HMDB0035457)

Food

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)

Tea

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.6 g/L	ALOGPS
logP	1.43	ALOGPS
logP	1.97	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.74 m³·mol⁻¹	ChemAxon
Polarizability	17.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0035457

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014142

KNApSAcK ID

Not Available

Chemspider ID

190557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

219794

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Hydroxy-4-octanone (CFc000335022)

MOL for CFc000335022 (5-Hydroxy-4-octanone)

3D MOL for CFc000335022 (5-Hydroxy-4-octanone)

3D SDF for CFc000335022 (5-Hydroxy-4-octanone)

3D-SDF for CFc000335022 (5-Hydroxy-4-octanone)

PDB for CFc000335022 (5-Hydroxy-4-octanone)

3D PDB for CFc000335022 (5-Hydroxy-4-octanone)

SMILES for CFc000335022 (5-Hydroxy-4-octanone)

INCHI for CFc000335022 (5-Hydroxy-4-octanone)

Structure for CFc000335022 (5-Hydroxy-4-octanone)

3D Structure for CFc000335022 (5-Hydroxy-4-octanone)