ChemFOnt: Showing chemical card for 6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid (CFc000155870)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:41:30 UTC

Chemfont ID

CFc000155870

Molecule Identification

Common Name

6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid

Definition

Based on a literature review a significant number of articles have been published on 6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoate	Generator

Chemical Formula

C₁₉H₃₆O₃

Average Molecular Weight

312.494

Monoisotopic Molecular Weight

312.266445019

IUPAC Name

6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid

Traditional Name

6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H36O3/c1-15(2)9-6-10-16(3)11-7-13-19(5,22)14-8-12-17(4)18(20)21/h15-16,22H,4,6-14H2,1-3,5H3,(H,20,21)

InChI Key

UHMHAJALTWTEDK-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	0.0043 g/L	ALOGPS
logP	5.47	ALOGPS
logP	5.73	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.86	ChemAxon
pKa (Strongest Basic)	-0.89	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	13	ChemAxon
Refractivity	92.27 m³·mol⁻¹	ChemAxon
Polarizability	38.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0175462

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 6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid (CFc000155870)

MOL for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

3D MOL for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

3D SDF for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

3D-SDF for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

PDB for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

3D PDB for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

SMILES for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

INCHI for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

Structure for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)

3D Structure for CFc000155870 (6-hydroxy-6,10,14-trimethyl-2-methylidenepentadecanoic acid)