4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid

C22H44O4S — CID 54390099

IUPAC4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(SCC(O)CO)C(CC)CC(=O)O
InChIInChI=1S/C22H44O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(27-18-20(24)17-23)19(4-2)16-22(25)26/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)
InChIKeyVGADOROVYJGSFR-UHFFFAOYSA-N
MW404.66 g/mol
LogP5.64
Rot. Bonds20

About 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid

4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid (PubChem CID 54390099) has the molecular formula C22H44O4S and a molecular weight of 404.66 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid
PubChem CID54390099
Molecular FormulaC22H44O4S
Molecular Weight404.66 g/mol
Exact Mass404.30
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid
SMILESCCCCCCCCCCCCCC(SCC(O)CO)C(CC)CC(=O)O
InChIInChI=1S/C22H44O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(27-18-20(24)17-23)19(4-2)16-22(25)26/h19-21,23-24H,3-18H2,1-2H3,(H,25,26)
InChIKeyVGADOROVYJGSFR-UHFFFAOYSA-N
XLogP5.64
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 55.64
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

12-Hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
18-(1-Carboxymethyl-heptyl)-8-oxo-1,7-dithiacyclooctadecane
CID 129850755
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
CID 13005872
Methyl 7-hydroxy-6-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
CID 15591294
6-(2-Carboxyethylsulfanyl)-7-hydroxyoctadecanoic acid
CID 15591295
Methyl 6-hydroxy-7-(3-methoxy-3-oxopropyl)sulfanyloctadecanoate
CID 15592177
7-(2-Carboxyethylsulfanyl)-6-hydroxyoctadecanoic acid
CID 15592179
2-Butyl-5-hexanoylsulfanyloctanoic acid
CID 17774870
2-Butyl-5-hexylsulfanyloctanoic acid
CID 17774892
2-(2-Carboxyethylsulfanylmethyl)-3-dodecylicosanoic acid
CID 17991667
2-(1-Carboxyethylsulfanyl)-2-octadecylhenicosanoic acid
CID 18322585

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid (CID 54390099) is 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid is CCCCCCCCCCCCCC(SCC(O)CO)C(CC)CC(=O)O.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid?
The InChIKey is VGADOROVYJGSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-21(27-18-20(24)17-23)19(4-2)16-22(25)26/h19-21,23-24H,3-18H2,1-2H3,(H,25,26).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid?
4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid has a molecular weight of 404.66 g/mol, XLogP of 5.64, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-3-ethylheptadecanoic acid is sourced from PubChem (CID 54390099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).