(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid

C22H40O5S — CID 88702730

IUPAC(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
SMILESCCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCCC(=O)O
InChIInChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(28-18-17-22(26)27)19(23)14-13-16-21(24)25/h12,15,19-20,23H,2-11,13-14,16-18H2,1H3,(H,24,25)(H,26,27)/b15-12-
InChIKeyKLEKFIUSDJKISQ-QINSGFPZSA-N
MW416.62 g/mol
LogP5.66
Rot. Bonds20

About (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid

(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid (PubChem CID 88702730) has the molecular formula C22H40O5S and a molecular weight of 416.62 g/mol. Its IUPAC name is (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid.

Molecular Properties

Compound Name(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
PubChem CID88702730
Molecular FormulaC22H40O5S
Molecular Weight416.62 g/mol
Exact Mass416.26
IUPAC Name(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
SMILESCCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCCC(=O)O
InChIInChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(28-18-17-22(26)27)19(23)14-13-16-21(24)25/h12,15,19-20,23H,2-11,13-14,16-18H2,1H3,(H,24,25)(H,26,27)/b15-12-
InChIKeyKLEKFIUSDJKISQ-QINSGFPZSA-N
XLogP5.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.62
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
6-(2-amino-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
CID 53420916
(5S,6R,7E,9Z,11Z,14Z)-6-ethylsulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
CID 88703757
(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)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid?
The IUPAC name of (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid (CID 88702730) is (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid.
What is the SMILES notation for (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid?
The canonical SMILES for (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid is CCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCCC(=O)O.
What is the InChIKey of (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid?
The InChIKey is KLEKFIUSDJKISQ-QINSGFPZSA-N. The full InChI is InChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(28-18-17-22(26)27)19(23)14-13-16-21(24)25/h12,15,19-20,23H,2-11,13-14,16-18H2,1H3,(H,24,25)(H,26,27)/b15-12-.
What are the key properties of (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid?
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid has a molecular weight of 416.62 g/mol, XLogP of 5.66, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid is sourced from PubChem (CID 88702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).