ChemFOnt: Showing chemical card for 3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid (CFc000237151)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:16 UTC

Chemfont ID

CFc000237151

Molecule Identification

Common Name

3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid

Definition

3-(heptadeca-1,3-dien-1-yl)oxirene-2-carboxylic acid belongs to the class of organic compounds known as oxirenes. These are organic compounds containing oxirene, an unsaturated three-membered ring with two carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 3-(heptadeca-1,3-dien-1-yl)oxirene-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Heptadeca-1,3-dien-1-yl)oxirene-2-carboxylate	Generator
3-Heptadeca-1,3-dienyloxirene-2-carboxylate	Generator

Chemical Formula

C₂₀H₃₂O₃

Average Molecular Weight

320.473

Monoisotopic Molecular Weight

320.23514489

IUPAC Name

3-(heptadeca-1,3-dien-1-yl)oxirene-2-carboxylic acid

Traditional Name

3-(heptadeca-1,3-dien-1-yl)oxirene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC=CC=CC1=C(O1)C(O)=O

InChI Identifier

InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22/h14-17H,2-13H2,1H3,(H,21,22)

InChI Key

RWXTXUVZDMFAIW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxirenes. These are organic compounds containing oxirene, an unsaturated three-membered ring with two carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxirenes

Sub Class

Not Available

Direct Parent

Oxirenes

Alternative Parents

Substituents

Oxirene
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	7.82	ALOGPS
logP	6.22	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	99.16 m³·mol⁻¹	ChemAxon
Polarizability	40.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257627

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54290132

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid (CFc000237151)

MOL for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

3D MOL for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

3D SDF for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

3D-SDF for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

PDB for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

3D PDB for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

SMILES for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

INCHI for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

Structure for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)

3D Structure for CFc000237151 (3-Heptadeca-1,3-dienyloxirene-2-carboxylic acid)