ChemFOnt: Showing chemical card for Vanillyl octanamide (CFc000281987)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:55 UTC

Chemfont ID

CFc000281987

Molecule Identification

Common Name

Vanillyl octanamide

Definition

Vanillyl octanamide is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Vanillyl octanamide is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Vanillyl octanamide can be found in a number of food items such as green bell pepper, pepper (c. annuum), red bell pepper, and orange bell pepper, which makes vanillyl octanamide a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-methoxy-N-octylbenzene-1-carboximidate	Generator

Chemical Formula

C₁₆H₂₅NO₃

Average Molecular Weight

279.38

Monoisotopic Molecular Weight

279.183443669

IUPAC Name

4-hydroxy-3-methoxy-N-octylbenzene-1-carboximidic acid

Traditional Name

4-hydroxy-3-methoxy-N-octylbenzenecarboximidic acid

CAS Registry Number

None

SMILES

CCCCCCCCN=C(O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-11-17-16(19)13-9-10-14(18)15(12-13)20-2/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19)

InChI Key

CMUQEPIYTHQKDV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302471)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.51	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.28 m³·mol⁻¹	ChemAxon
Polarizability	33.4 Å³	ChemAxon
Number of Rings	1	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

HMDB0302471

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004692

KNApSAcK ID

Not Available

Chemspider ID

38999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Vanillyl octanamide (CFc000281987)

MOL for CFc000281987 (Vanillyl octanamide)

3D MOL for CFc000281987 (Vanillyl octanamide)

3D SDF for CFc000281987 (Vanillyl octanamide)

3D-SDF for CFc000281987 (Vanillyl octanamide)

PDB for CFc000281987 (Vanillyl octanamide)

3D PDB for CFc000281987 (Vanillyl octanamide)

SMILES for CFc000281987 (Vanillyl octanamide)

INCHI for CFc000281987 (Vanillyl octanamide)

Structure for CFc000281987 (Vanillyl octanamide)

3D Structure for CFc000281987 (Vanillyl octanamide)