ChemFOnt: Showing chemical card for 1,1-Dimethylethyl heptanoic acid (CFc000075069)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:18 UTC

Chemfont ID

CFc000075069

Molecule Identification

Common Name

1,1-Dimethylethyl heptanoic acid

Definition

1,1-dimethylethyl heptanoic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 1,1-dimethylethyl heptanoic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. 1,1-dimethylethyl heptanoic acid can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dimethylethyl heptanoate	Generator
Tert-butyl heptanoic acid	HMDB

Chemical Formula

C₁₁H₂₂O₂

Average Molecular Weight

186.295

Monoisotopic Molecular Weight

186.161979948

IUPAC Name

tert-butyl heptanoate

Traditional Name

tert-butyl heptanoate

CAS Registry Number

Not Available

SMILES

CCCCCCC(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3

InChI Key

WLUUTGIJNRNHRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094659)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	4.46	ALOGPS
logP	3.46	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-7	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	7	ChemAxon
Refractivity	54.25 m³·mol⁻¹	ChemAxon
Polarizability	23.21 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

HMDB0094659

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

474594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

545258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,1-Dimethylethyl heptanoic acid (CFc000075069)

MOL for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

3D MOL for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

3D SDF for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

3D-SDF for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

PDB for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

3D PDB for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

SMILES for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

INCHI for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

Structure for CFc000075069 (1,1-Dimethylethyl heptanoic acid)

3D Structure for CFc000075069 (1,1-Dimethylethyl heptanoic acid)