ChemFOnt: Showing chemical card for 3,7-Dihydroxydodecanoic acid (CFc000320241)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:21 UTC

Chemfont ID

CFc000320241

Molecule Identification

Common Name

3,7-Dihydroxydodecanoic acid

Definition

SCHEMBL16265049 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄O₄

Average Molecular Weight

232.32

Monoisotopic Molecular Weight

232.167459253

IUPAC Name

3,7-dihydroxydodecanoic acid

Traditional Name

3,7-dihydroxydodecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H24O4/c1-2-3-4-6-10(13)7-5-8-11(14)9-12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)

InChI Key

PKXXCVWYKFOJJD-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	2.68 g/L	ALOGPS
logP	2.35	ALOGPS
logP	1.86	ChemAxon
logS	-1.9	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	10	ChemAxon
Refractivity	61.86 m³·mol⁻¹	ChemAxon
Polarizability	26.81 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

117718727

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,7-Dihydroxydodecanoic acid (CFc000320241)

MOL for CFc000320241 (3,7-Dihydroxydodecanoic acid)

3D MOL for CFc000320241 (3,7-Dihydroxydodecanoic acid)

3D SDF for CFc000320241 (3,7-Dihydroxydodecanoic acid)

3D-SDF for CFc000320241 (3,7-Dihydroxydodecanoic acid)

PDB for CFc000320241 (3,7-Dihydroxydodecanoic acid)

3D PDB for CFc000320241 (3,7-Dihydroxydodecanoic acid)

SMILES for CFc000320241 (3,7-Dihydroxydodecanoic acid)

INCHI for CFc000320241 (3,7-Dihydroxydodecanoic acid)

Structure for CFc000320241 (3,7-Dihydroxydodecanoic acid)

3D Structure for CFc000320241 (3,7-Dihydroxydodecanoic acid)