4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C24H31NO3 — CID 10317723

About 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10317723) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• PubChem CID: 10317723
• Molecular Formula: C24H31NO3
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.23
• IUPAC Name: 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
• SMILES: CC(C)=CCC/C(C)=C/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H31NO3/c1-18(2)6-4-7-19(3)8-5-9-22-14-15-23(26)25(22)17-16-20-10-12-21(13-11-20)24(27)28/h5-6,8-13,22H,4,7,14-17H2,1-3H3,(H,27,28)/b9-5-,19-8+/t22-/m0/s1
• InChIKey: OWHBPJNUNCCGLG-XRUMVYGWSA-N
• XLogP: 5.17
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 10317723) is 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(C)=CCC/C(C)=C/C=C\[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The InChIKey is OWHBPJNUNCCGLG-XRUMVYGWSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18(2)6-4-7-19(3)8-5-9-22-14-15-23(26)25(22)17-16-20-10-12-21(13-11-20)24(27)28/h5-6,8-13,22H,4,7,14-17H2,1-3H3,(H,27,28)/b9-5-,19-8+/t22-/m0/s1.

What are the key properties of 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-2-[(1Z,3E)-4,8-dimethylnona-1,3,7-trienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10317723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).