(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid

C22H40O5S — CID 88646756

IUPAC(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCC(=O)O
InChIInChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(28-18-17-22(26)27)19(23)15-16-21(24)25/h13-14,19-20,23H,2-12,15-18H2,1H3,(H,24,25)(H,26,27)/b14-13-
InChIKeyVXONFJQHQJLICT-YPKPFQOOSA-N
MW416.62 g/mol
LogP5.66
Rot. Bonds20

About (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid

(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid (PubChem CID 88646756) has the molecular formula C22H40O5S and a molecular weight of 416.62 g/mol. Its IUPAC name is (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid.

Molecular Properties

Compound Name(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
PubChem CID88646756
Molecular FormulaC22H40O5S
Molecular Weight416.62 g/mol
Exact Mass416.26
IUPAC Name(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
SMILESCCCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCC(=O)O
InChIInChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(28-18-17-22(26)27)19(23)15-16-21(24)25/h13-14,19-20,23H,2-12,15-18H2,1H3,(H,24,25)(H,26,27)/b14-13-
InChIKeyVXONFJQHQJLICT-YPKPFQOOSA-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'}

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Related Compounds

(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
(Z,5S,6R)-6-ethylsulfanyl-5-hydroxynonadec-7-enoic acid
CID 88703900
(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
CID 88647588
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
(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
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
CID 54033816
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid?
The IUPAC name of (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid (CID 88646756) is (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid.
What is the SMILES notation for (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid?
The canonical SMILES for (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid is CCCCCCCCCCCC/C=C\C(SCCC(=O)O)C(O)CCC(=O)O.
What is the InChIKey of (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid?
The InChIKey is VXONFJQHQJLICT-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(28-18-17-22(26)27)19(23)15-16-21(24)25/h13-14,19-20,23H,2-12,15-18H2,1H3,(H,24,25)(H,26,27)/b14-13-.
What are the key properties of (Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid?
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-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)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid is sourced from PubChem (CID 88646756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).