ContaminantDB: 3-icosyl-4-henicosylidene-2-oxetanone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:32:35 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044753

Identification

Common Name

3-icosyl-4-henicosylidene-2-oxetanone

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₄H₈₄O₂

Average Molecular Mass

645.154 g/mol

Monoisotopic Mass

644.647 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-henicosylidene-3-icosyloxetan-2-one

Traditional Name

4-henicosylidene-3-icosyloxetan-2-one

SMILES

CCCCCCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42(44(45)46-43)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3

InChI Key

GMQSKWLTTMNPAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Beta propiolactones

Direct Parent

Beta propiolactones

Alternative Parents

Substituents

Enol ester
Beta_propiolactone
Oxetane
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	11.51	ALOGPS
logP	17.9	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	205.4 m³·mol⁻¹	ChemAxon
Polarizability	92.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0021139000-80c5c0c7199b418e4592	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k92-0019474000-55b1ef69058259f961fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-0068791000-85a25db096a2ecb03f4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000094000-b0ba8eb9dd329889053b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0029067000-4c1d30496f0e3cd4f46a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-0049041000-4a9ed1771fa3bca5d11a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

76543272

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3-icosyl-4-henicosylidene-2-oxetanone (CHEM044753)

Structure for CHEM044753: 3-icosyl-4-henicosylidene-2-oxetanone