2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid

C24H38O6S2 — CID 156698155

About 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid

2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid (PubChem CID 156698155) has the molecular formula C24H38O6S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid
• PubChem CID: 156698155
• Molecular Formula: C24H38O6S2
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOC(=O)CSSCC(=O)O
• InChI: InChI=1S/C24H38O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)29-18-19-30-24(28)21-32-31-20-22(25)26/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-
• InChIKey: GXQMRSXHWJQSJE-PDBXOOCHSA-N
• XLogP: 6.13
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid?

The IUPAC name of 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid (CID 156698155) is 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOC(=O)CSSCC(=O)O.

What is the InChIKey of 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid?

The InChIKey is GXQMRSXHWJQSJE-PDBXOOCHSA-N. The full InChI is InChI=1S/C24H38O6S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)29-18-19-30-24(28)21-32-31-20-22(25)26/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-.

What are the key properties of 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid?

2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid has a molecular weight of 486.70 g/mol, XLogP of 6.13, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]-2-oxoethyl]disulfanyl]acetic acid is sourced from PubChem (CID 156698155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).