(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine

C31H47F2N — CID 135294954

About (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine

(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine (PubChem CID 135294954) has the molecular formula C31H47F2N and a molecular weight of 471.72 g/mol. Its IUPAC name is (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine.

Molecular Properties

• Compound Name: (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
• PubChem CID: 135294954
• Molecular Formula: C31H47F2N
• Molecular Weight: 471.72 g/mol
• Exact Mass: 471.37
• IUPAC Name: (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
• SMILES: C=C/C(=C\C)C1CN(CC2CCC(F)(F)CC2)/C(=C/C(=C\C)CC(C)CCC(C)=C(C)C)C1=C
• InChI: InChI=1S/C31H47F2N/c1-9-26(18-23(6)12-13-24(7)22(4)5)19-30-25(8)29(28(10-2)11-3)21-34(30)20-27-14-16-31(32,33)17-15-27/h9-11,19,23,27,29H,2,8,12-18,20-21H2,1,3-7H3/b26-9-,28-11+,30-19+
• InChIKey: HCMMSWHUKIUQSI-HUTHPPNFSA-N
• XLogP: 9.43
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.72
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine?

The IUPAC name of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine (CID 135294954) is (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine.

What is the SMILES notation for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine?

The canonical SMILES for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine is C=C/C(=C\C)C1CN(CC2CCC(F)(F)CC2)/C(=C/C(=C\C)CC(C)CCC(C)=C(C)C)C1=C.

What is the InChIKey of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine?

The InChIKey is HCMMSWHUKIUQSI-HUTHPPNFSA-N. The full InChI is InChI=1S/C31H47F2N/c1-9-26(18-23(6)12-13-24(7)22(4)5)19-30-25(8)29(28(10-2)11-3)21-34(30)20-27-14-16-31(32,33)17-15-27/h9-11,19,23,27,29H,2,8,12-18,20-21H2,1,3-7H3/b26-9-,28-11+,30-19+.

What are the key properties of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine?

(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine has a molecular weight of 471.72 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine is sourced from PubChem (CID 135294954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).