(3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene

C28H37F3O2 — CID 143773052

About (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene (PubChem CID 143773052) has the molecular formula C28H37F3O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene
• PubChem CID: 143773052
• Molecular Formula: C28H37F3O2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27
• IUPAC Name: (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC)C(=C)/C(F)=C/C(=C)C(C)OCC(C)CC
• InChI: InChI=1S/C28H37F3O2/c1-11-15-32-25(10)28(31)27(30)23(8)20(5)14-13-19(4)22(7)26(29)16-21(6)24(9)33-17-18(3)12-2/h13-14,16,18,24H,4-8,10-12,15,17H2,1-3,9H3/b14-13-,26-16+,28-27-
• InChIKey: CZJYDFBHFAMDIH-LOPIBGSJSA-N
• XLogP: 8.72
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene (CID 143773052) is (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCCC)C(=C)/C(F)=C/C(=C)C(C)OCC(C)CC.

What is the InChIKey of (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?

The InChIKey is CZJYDFBHFAMDIH-LOPIBGSJSA-N. The full InChI is InChI=1S/C28H37F3O2/c1-11-15-32-25(10)28(31)27(30)23(8)20(5)14-13-19(4)22(7)26(29)16-21(6)24(9)33-17-18(3)12-2/h13-14,16,18,24H,4-8,10-12,15,17H2,1-3,9H3/b14-13-,26-16+,28-27-.

What are the key properties of (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene has a molecular weight of 462.60 g/mol, XLogP of 8.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbutoxy)-5,6,9,10,13-pentamethylidene-2-propoxypentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143773052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).