7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid

C21H40O5S — CID 15592179

IUPAC7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCC(SCCC(=O)O)C(O)CCCCC(=O)O
InChIInChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-14-19(27-17-16-21(25)26)18(22)13-11-12-15-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyFPPAPISVEDHGGJ-UHFFFAOYSA-N
MW404.61 g/mol
LogP5.49
Rot. Bonds20

About 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid

7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid (PubChem CID 15592179) has the molecular formula C21H40O5S and a molecular weight of 404.61 g/mol. Its IUPAC name is 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
PubChem CID15592179
Molecular FormulaC21H40O5S
Molecular Weight404.61 g/mol
Exact Mass404.26
IUPAC Name7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCC(SCCC(=O)O)C(O)CCCCC(=O)O
InChIInChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-14-19(27-17-16-21(25)26)18(22)13-11-12-15-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24)(H,25,26)
InChIKeyFPPAPISVEDHGGJ-UHFFFAOYSA-N
XLogP5.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.61
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9S,10R)-10-(2-carboxyethylsulfanyl)-9-hydroxyoctadecanoic acid
CID 10046839
6-(2-carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5,6-dihydroxyoctadecanoic acid
CID 5282926
octanoic acid;tridecane-1,2,3-triol
CID 162007847
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
13-hydroxyoctadecanoic acid
CID 5282911
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
dodecane-1,1-diol;hexanedioic acid
CID 160695318

Frequently Asked Questions

What is the IUPAC name of 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid?
The IUPAC name of 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid (CID 15592179) is 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid.
What is the SMILES notation for 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid?
The canonical SMILES for 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid is CCCCCCCCCCCC(SCCC(=O)O)C(O)CCCCC(=O)O.
What is the InChIKey of 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid?
The InChIKey is FPPAPISVEDHGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5S/c1-2-3-4-5-6-7-8-9-10-14-19(27-17-16-21(25)26)18(22)13-11-12-15-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid?
7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid has a molecular weight of 404.61 g/mol, XLogP of 5.49, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid is sourced from PubChem (CID 15592179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).