(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid

C21H40O3S — CID 88703900

IUPAC(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
SMILESCCCCCCCCCCC/C=C\[C@@H](SCC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C21H40O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(25-4-2)19(22)16-15-18-21(23)24/h14,17,19-20,22H,3-13,15-16,18H2,1-2H3,(H,23,24)/b17-14-/t19-,20+/m0/s1
InChIKeyHJMSGAOUQUIGPH-FBBFXVNXSA-N
MW372.62 g/mol
LogP6.20
Rot. Bonds18

About (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid

(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid (PubChem CID 88703900) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid.

Molecular Properties

Compound Name(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
PubChem CID88703900
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
SMILESCCCCCCCCCCC/C=C\[C@@H](SCC)[C@@H](O)CCCC(=O)O
InChIInChI=1S/C21H40O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(25-4-2)19(22)16-15-18-21(23)24/h14,17,19-20,22H,3-13,15-16,18H2,1-2H3,(H,23,24)/b17-14-/t19-,20+/m0/s1
InChIKeyHJMSGAOUQUIGPH-FBBFXVNXSA-N
XLogP6.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
5,8-dihydroxyoctadec-9-enoic acid
CID 74202868
(Z)-5-hydroxy-6-(1-methylimidazol-2-yl)sulfanylicos-7-enoic acid
CID 14257166

Frequently Asked Questions

What is the IUPAC name of (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid?
The IUPAC name of (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid (CID 88703900) is (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid.
What is the SMILES notation for (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid?
The canonical SMILES for (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid is CCCCCCCCCCC/C=C\[C@@H](SCC)[C@@H](O)CCCC(=O)O.
What is the InChIKey of (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid?
The InChIKey is HJMSGAOUQUIGPH-FBBFXVNXSA-N. The full InChI is InChI=1S/C21H40O3S/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(25-4-2)19(22)16-15-18-21(23)24/h14,17,19-20,22H,3-13,15-16,18H2,1-2H3,(H,23,24)/b17-14-/t19-,20+/m0/s1.
What are the key properties of (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid?
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid has a molecular weight of 372.62 g/mol, XLogP of 6.20, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid is sourced from PubChem (CID 88703900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).