ChemFOnt: Showing chemical card for 9-hydroxy-9-methyldecanoic acid (CFc000155570)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:02 UTC

Chemfont ID

CFc000155570

Molecule Identification

Common Name

9-hydroxy-9-methyldecanoic acid

Definition

SCHEMBL9794217 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₂O₃

Average Molecular Weight

202.294

Monoisotopic Molecular Weight

202.156894568

IUPAC Name

9-hydroxy-9-methyldecanoic acid

Traditional Name

9-hydroxy-9-methyldecanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C11H22O3/c1-11(2,14)9-7-5-3-4-6-8-10(12)13/h14H,3-9H2,1-2H3,(H,12,13)

InChI Key

LJNMFAHGEAIFEY-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	0.56 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.43	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	24.24 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

HMDB0175162

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

57245665

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-hydroxy-9-methyldecanoic acid (CFc000155570)

MOL for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

3D MOL for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

3D SDF for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

3D-SDF for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

PDB for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

3D PDB for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

SMILES for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

INCHI for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

Structure for CFc000155570 (9-hydroxy-9-methyldecanoic acid)

3D Structure for CFc000155570 (9-hydroxy-9-methyldecanoic acid)