ILTIPMDHMNVJCJ-JYOAFUTRSA-N

C₁₅H₁₈F₁₂O₂ — CID 147941036

About ILTIPMDHMNVJCJ-JYOAFUTRSA-N

ILTIPMDHMNVJCJ-JYOAFUTRSA-N (PubChem CID 147941036) has the molecular formula C₁₅H₁₈F₁₂O₂ and a molecular weight of 458.28 g/mol. Its IUPAC name is (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene.

Molecular Properties

• Compound Name: ILTIPMDHMNVJCJ-JYOAFUTRSA-N
• PubChem CID: 147941036
• Molecular Formula: C₁₅H₁₈F₁₂O₂
• Molecular Weight: 458.28 g/mol
• Exact Mass: 458.11
• IUPAC Name: (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene
• SMILES: CO/C(=C\C(OC)C(CC(F)(F)F)CC(F)(F)F)C(CC(F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C15H18F12O2/c1-28-10(8(4-12(16,17)18)5-13(19,20)21)3-11(29-2)9(6-14(22,23)24)7-15(25,26)27/h3,8-10H,4-7H2,1-2H3/b11-3-
• InChIKey: ILTIPMDHMNVJCJ-JYOAFUTRSA-N
• XLogP: 6.57
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.28
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ILTIPMDHMNVJCJ-JYOAFUTRSA-N?

The IUPAC name of ILTIPMDHMNVJCJ-JYOAFUTRSA-N (CID 147941036) is (Z)-1,1,1,9,9,9-hexafluoro-4,6-dimethoxy-3,7-bis(2,2,2-trifluoroethyl)non-4-ene.

What is the SMILES notation for ILTIPMDHMNVJCJ-JYOAFUTRSA-N?

The canonical SMILES for ILTIPMDHMNVJCJ-JYOAFUTRSA-N is CO/C(=C\C(OC)C(CC(F)(F)F)CC(F)(F)F)C(CC(F)(F)F)CC(F)(F)F.

What is the InChIKey of ILTIPMDHMNVJCJ-JYOAFUTRSA-N?

The InChIKey is ILTIPMDHMNVJCJ-JYOAFUTRSA-N. The full InChI is InChI=1S/C15H18F12O2/c1-28-10(8(4-12(16,17)18)5-13(19,20)21)3-11(29-2)9(6-14(22,23)24)7-15(25,26)27/h3,8-10H,4-7H2,1-2H3/b11-3-.

What are the key properties of ILTIPMDHMNVJCJ-JYOAFUTRSA-N?

ILTIPMDHMNVJCJ-JYOAFUTRSA-N has a molecular weight of 458.28 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ILTIPMDHMNVJCJ-JYOAFUTRSA-N is sourced from PubChem (CID 147941036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147941036 — identifiers, structure, computed properties (public domain)

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