1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one

C21H32OS — CID 88529215

About 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one

1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (PubChem CID 88529215) has the molecular formula C21H32OS and a molecular weight of 332.55 g/mol. Its IUPAC name is 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

Molecular Properties

• Compound Name: 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
• PubChem CID: 88529215
• Molecular Formula: C21H32OS
• Molecular Weight: 332.55 g/mol
• Exact Mass: 332.22
• IUPAC Name: 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC(C)=O
• InChI: InChI=1S/C21H32OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: XQNGHSXIKXKAGP-JEBPEJKESA-N
• XLogP: 6.45
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	332.55
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The IUPAC name of 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (CID 88529215) is 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

What is the SMILES notation for 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The canonical SMILES for 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCSCC(C)=O.

What is the InChIKey of 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

The InChIKey is XQNGHSXIKXKAGP-JEBPEJKESA-N. The full InChI is InChI=1S/C21H32OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.

What are the key properties of 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one?

1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one has a molecular weight of 332.55 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one is sourced from PubChem (CID 88529215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).