ChemFOnt: Showing chemical card for 3,7-Dihydroxydecanoic acid (CFc000320104)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:05 UTC

Chemfont ID

CFc000320104

Molecule Identification

Common Name

3,7-Dihydroxydecanoic acid

Definition

SCHEMBL21552564 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₂₀O₄

Average Molecular Weight

204.266

Monoisotopic Molecular Weight

204.136159124

IUPAC Name

3,7-dihydroxydecanoic acid

Traditional Name

3,7-dihydroxydecanoic acid

CAS Registry Number

Not Available

SMILES

CCCC(O)CCCC(O)CC(O)=O

InChI Identifier

InChI=1S/C10H20O4/c1-2-4-8(11)5-3-6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)

InChI Key

QLXQOSJTTKEWCD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.75 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.97	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.66 m³·mol⁻¹	ChemAxon
Polarizability	22.68 Å³	ChemAxon
Number of Rings	0	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

Not Available

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

146242681

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7-Dihydroxydecanoic acid (CFc000320104)

MOL for CFc000320104 (3,7-Dihydroxydecanoic acid)

3D MOL for CFc000320104 (3,7-Dihydroxydecanoic acid)

3D SDF for CFc000320104 (3,7-Dihydroxydecanoic acid)

3D-SDF for CFc000320104 (3,7-Dihydroxydecanoic acid)

PDB for CFc000320104 (3,7-Dihydroxydecanoic acid)

3D PDB for CFc000320104 (3,7-Dihydroxydecanoic acid)

SMILES for CFc000320104 (3,7-Dihydroxydecanoic acid)

INCHI for CFc000320104 (3,7-Dihydroxydecanoic acid)

Structure for CFc000320104 (3,7-Dihydroxydecanoic acid)

3D Structure for CFc000320104 (3,7-Dihydroxydecanoic acid)