4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid

C26H31NO2 — CID 23301319

About 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid

4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid (PubChem CID 23301319) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid
• PubChem CID: 23301319
• Molecular Formula: C26H31NO2
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.24
• IUPAC Name: 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCC1CCN(CCC=C2c3ccccc3CCc3ccccc32)C1
• InChI: InChI=1S/C26H31NO2/c28-26(29)13-5-7-20-16-18-27(19-20)17-6-12-25-23-10-3-1-8-21(23)14-15-22-9-2-4-11-24(22)25/h1-4,8-12,20H,5-7,13-19H2,(H,28,29)
• InChIKey: JPXLNXYWOHERII-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid?

The IUPAC name of 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid (CID 23301319) is 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid is O=C(O)CCCC1CCN(CCC=C2c3ccccc3CCc3ccccc32)C1.

What is the InChIKey of 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid?

The InChIKey is JPXLNXYWOHERII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c28-26(29)13-5-7-20-16-18-27(19-20)17-6-12-25-23-10-3-1-8-21(23)14-15-22-9-2-4-11-24(22)25/h1-4,8-12,20H,5-7,13-19H2,(H,28,29).

What are the key properties of 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid?

4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid has a molecular weight of 389.54 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid is sourced from PubChem (CID 23301319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).