ChemFOnt: Showing chemical card for 6,7-Epoxylinalool (CFc000333583)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:48 UTC

Chemfont ID

CFc000333583

Molecule Identification

Common Name

6,7-Epoxylinalool

Definition

6,7-epoxylinalool is a member of the class of compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 6,7-epoxylinalool is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 6,7-epoxylinalool can be found in papaya, which makes 6,7-epoxylinalool a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.2487

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol

Traditional Name

5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol

CAS Registry Number

15249-35-1

SMILES

CC(O)(CCC1OC1(C)C)C=C

InChI Identifier

InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3

InChI Key

SATQWIIUJKWZNO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.66 g/L	ALOGPS
logP	1.95	ALOGPS
logP	1.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	19.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302372

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004318

KNApSAcK ID

Not Available

Chemspider ID

461295

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 6,7-Epoxylinalool (CFc000333583)

MOL for CFc000333583 (6,7-Epoxylinalool)

3D MOL for CFc000333583 (6,7-Epoxylinalool)

3D SDF for CFc000333583 (6,7-Epoxylinalool)

3D-SDF for CFc000333583 (6,7-Epoxylinalool)

PDB for CFc000333583 (6,7-Epoxylinalool)

3D PDB for CFc000333583 (6,7-Epoxylinalool)

SMILES for CFc000333583 (6,7-Epoxylinalool)

INCHI for CFc000333583 (6,7-Epoxylinalool)

Structure for CFc000333583 (6,7-Epoxylinalool)

3D Structure for CFc000333583 (6,7-Epoxylinalool)