ChemFOnt: Showing chemical card for trans- and cis-1-Methoxy-1-decene (CFc000013526)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:56 UTC

Chemfont ID

CFc000013526

Molecule Identification

Common Name

trans- and cis-1-Methoxy-1-decene

Definition

trans- and cis-1-Methoxy-1-decene is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1E)-1-Dodecenyl methyl ether	HMDB
Ether, 1-dodecenyl methyl	HMDB

Chemical Formula

C₁₁H₂₂O

Average Molecular Weight

170.2918

Monoisotopic Molecular Weight

170.167065326

IUPAC Name

(1E)-1-methoxydec-1-ene

Traditional Name

(1E)-1-methoxydec-1-ene

CAS Registry Number

79930-37-3

SMILES

CCCCCCCC\C=C\OC

InChI Identifier

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11-12-2/h10-11H,3-9H2,1-2H3/b11-10+

InChI Key

OVQHJRCXRNGXRJ-ZHACJKMWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Not Available

Direct Parent

Organooxygen compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Cellular substructure

Membrane (HMDB: HMDB0032379)
Cell membrane (HMDB: HMDB0032379)

Source

Endogenous

Endogenous (HMDB: HMDB0032379)

Exogenous

Food

Food (HMDB: HMDB0032379)

Exogenous (HMDB: HMDB0032379)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0025 g/L	ALOGPS
logP	5.4	ALOGPS
logP	4.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	54.59 m³·mol⁻¹	ChemAxon
Polarizability	22.87 Å³	ChemAxon
Number of Rings	0	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

HMDB0032379

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009798

KNApSAcK ID

Not Available

Chemspider ID

4896417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6365701

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for trans- and cis-1-Methoxy-1-decene (CFc000013526)

MOL for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

3D MOL for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

3D SDF for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

3D-SDF for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

PDB for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

3D PDB for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

SMILES for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

INCHI for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

Structure for CFc000013526 (trans- and cis-1-Methoxy-1-decene)

3D Structure for CFc000013526 (trans- and cis-1-Methoxy-1-decene)