(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

C25H31F3O2 — CID 143772381

About (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene

(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (PubChem CID 143772381) has the molecular formula C25H31F3O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.

Molecular Properties

• Compound Name: (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
• PubChem CID: 143772381
• Molecular Formula: C25H31F3O2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.23
• IUPAC Name: (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
• SMILES: C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)C(=C)/C=C(\F)C(=C)C(C)OCC(C)C
• InChI: InChI=1S/C25H31F3O2/c1-15(2)14-30-21(8)20(7)23(26)13-18(5)16(3)11-12-17(4)19(6)24(27)25(28)22(9)29-10/h11-13,15,21H,3-7,9,14H2,1-2,8,10H3/b12-11-,23-13+,25-24-
• InChIKey: CQISVMRNLWTEBZ-DBKBYEBWSA-N
• XLogP: 7.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	7.55
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)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The IUPAC name of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene (CID 143772381) is (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene.

What is the SMILES notation for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The canonical SMILES for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OC)C(=C)/C=C(\F)C(=C)C(C)OCC(C)C.

What is the InChIKey of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

The InChIKey is CQISVMRNLWTEBZ-DBKBYEBWSA-N. The full InChI is InChI=1S/C25H31F3O2/c1-15(2)14-30-21(8)20(7)23(26)13-18(5)16(3)11-12-17(4)19(6)24(27)25(28)22(9)29-10/h11-13,15,21H,3-7,9,14H2,1-2,8,10H3/b12-11-,23-13+,25-24-.

What are the key properties of (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene?

(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene has a molecular weight of 420.52 g/mol, XLogP of 7.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene is sourced from PubChem (CID 143772381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).