3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid

C22H42O4S2 — CID 175476441

IUPAC3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)SSCCC(=O)O
InChIInChI=1S/C22H42O4S2/c1-3-5-7-9-11-13-16-22(19-21(25)26,28-27-18-15-20(23)24)17-14-12-10-8-6-4-2/h3-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVZITZUMLNVASMP-UHFFFAOYSA-N
MW434.71 g/mol
LogP7.56
Rot. Bonds21

About 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid

3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid (PubChem CID 175476441) has the molecular formula C22H42O4S2 and a molecular weight of 434.71 g/mol. Its IUPAC name is 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid
PubChem CID175476441
Molecular FormulaC22H42O4S2
Molecular Weight434.71 g/mol
Exact Mass434.25
IUPAC Name3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)(CC(=O)O)SSCCC(=O)O
InChIInChI=1S/C22H42O4S2/c1-3-5-7-9-11-13-16-22(19-21(25)26,28-27-18-15-20(23)24)17-14-12-10-8-6-4-2/h3-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVZITZUMLNVASMP-UHFFFAOYSA-N
XLogP7.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-icosylbutanedioic acid
CID 18762279
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3,3-di(tridecyl)pentanedioic acid
CID 141126442
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
CID 22593165
3,3-dimethylnonanoic acid
CID 5282685
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
bis(butanedioic acid);decane
CID 159628544
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
CID 131881076
CID 131881076
2,2-di(pentadecyl)butanedioic acid
CID 88541002

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid?
The IUPAC name of 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid (CID 175476441) is 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid.
What is the SMILES notation for 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid?
The canonical SMILES for 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid is CCCCCCCCC(CCCCCCCC)(CC(=O)O)SSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid?
The InChIKey is VZITZUMLNVASMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S2/c1-3-5-7-9-11-13-16-22(19-21(25)26,28-27-18-15-20(23)24)17-14-12-10-8-6-4-2/h3-19H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid?
3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid has a molecular weight of 434.71 g/mol, XLogP of 7.56, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyldisulfanyl)-3-octylundecanoic acid is sourced from PubChem (CID 175476441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).