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

C₄₂H₅₈F₆O₂S₂ — CID 158567235

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

1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (PubChem CID 158567235) has the molecular formula C₄₂H₅₈F₆O₂S₂ and a molecular weight of 773.05 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one
• PubChem CID: 158567235
• Molecular Formula: C₄₂H₅₈F₆O₂S₂
• Molecular Weight: 773.05 g/mol
• Exact Mass: 772.38
• IUPAC Name: 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(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(=O)C(F)(F)F.CC/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/CSCC(=O)C(F)(F)F
• InChI: InChI=1S/2C21H29F3OS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+;4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: HRQAXKUDPCILIQ-XWXQRCQASA-N
• XLogP: 13.98
• TPSA: 34.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.05
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one (CID 158567235) is 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one.

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

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

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

The InChIKey is HRQAXKUDPCILIQ-XWXQRCQASA-N. The full InChI is InChI=1S/2C21H29F3OS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-20(25)21(22,23)24/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-19H2,1H3;3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,17-16+;4-3-,7-6-,10-9-,13-12-,16-15-.

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

1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one has a molecular weight of 773.05 g/mol, XLogP of 13.98, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[(2E,6Z,9Z,12Z,15Z)-octadeca-2,6,9,12,15-pentaenyl]sulfanylpropan-2-one;1,1,1-trifluoro-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenyl]sulfanylpropan-2-one is sourced from PubChem (CID 158567235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158567235 — identifiers, structure, computed properties (public domain)

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