ChemFOnt: Showing chemical card for 7-Octen-4-ol (CFc000282157)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:15 UTC

Chemfont ID

CFc000282157

Molecule Identification

Common Name

7-Octen-4-ol

Definition

7-octen-4-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 7-octen-4-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 7-octen-4-ol can be found in soy bean, which makes 7-octen-4-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₆O

Average Molecular Weight

128.212

Monoisotopic Molecular Weight

128.120115134

IUPAC Name

oct-7-en-4-ol

Traditional Name

oct-7-en-4-ol

CAS Registry Number

None

SMILES

CCCC(O)CCC=C

InChI Identifier

InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3

InChI Key

MJWKMORBWQZWOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302641)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.23 g/L	ALOGPS
logP	2.45	ALOGPS
logP	2.33	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	18.62	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.32 m³·mol⁻¹	ChemAxon
Polarizability	16.3 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

HMDB0302641

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005545

KNApSAcK ID

Not Available

Chemspider ID

37368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

40923

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Octen-4-ol (CFc000282157)

MOL for CFc000282157 (7-Octen-4-ol)

3D MOL for CFc000282157 (7-Octen-4-ol)

3D SDF for CFc000282157 (7-Octen-4-ol)

3D-SDF for CFc000282157 (7-Octen-4-ol)

PDB for CFc000282157 (7-Octen-4-ol)

3D PDB for CFc000282157 (7-Octen-4-ol)

SMILES for CFc000282157 (7-Octen-4-ol)

INCHI for CFc000282157 (7-Octen-4-ol)

Structure for CFc000282157 (7-Octen-4-ol)

3D Structure for CFc000282157 (7-Octen-4-ol)