ChemFOnt: Showing chemical card for 5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid (CFc000160461)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:49:03 UTC

Chemfont ID

CFc000160461

Molecule Identification

Common Name

5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid

Definition

5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[3-(Propan-2-yl)oxiran-2-yl]pentanoate	Generator

Chemical Formula

C₁₀H₁₈O₃

Average Molecular Weight

186.251

Monoisotopic Molecular Weight

186.12559444

IUPAC Name

5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid

Traditional Name

5-(3-isopropyloxiran-2-yl)pentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1OC1CCCCC(O)=O

InChI Identifier

InChI=1S/C10H18O3/c1-7(2)10-8(13-10)5-3-4-6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)

InChI Key

BYELYDOJHVIOHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Epoxy fatty acid
Heterocyclic fatty acid
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.67 g/L	ALOGPS
logP	1.92	ALOGPS
logP	2.21	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-4.2	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	6	ChemAxon
Refractivity	48.87 m³·mol⁻¹	ChemAxon
Polarizability	21.38 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

HMDB0180053

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid (CFc000160461)

MOL for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

3D MOL for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

3D SDF for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

3D-SDF for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

PDB for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

3D PDB for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

SMILES for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

INCHI for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

Structure for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)

3D Structure for CFc000160461 (5-[3-(propan-2-yl)oxiran-2-yl]pentanoic acid)