(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid

C34H61NO3 — CID 171432317

About (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid

(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 171432317) has the molecular formula C34H61NO3 and a molecular weight of 531.87 g/mol. Its IUPAC name is (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
• PubChem CID: 171432317
• Molecular Formula: C34H61NO3
• Molecular Weight: 531.87 g/mol
• Exact Mass: 531.47
• IUPAC Name: (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)O)CC(=O)N1CCCCCCCCCCCC
• InChI: InChI=1S/C34H61NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-31(34(37)38)30-33(36)35(32)29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,31-32H,3-10,12,14-15,18-30H2,1-2H3,(H,37,38)/b13-11-,17-16-/t31-,32+/m0/s1
• InChIKey: WWXMVMZOICJWFW-ZZJXSNKKSA-N
• XLogP: 10.02
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 26
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.87
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The IUPAC name of (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid (CID 171432317) is (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The canonical SMILES for (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCC[C@@H]1[C@@H](C(=O)O)CC(=O)N1CCCCCCCCCCCC.

What is the InChIKey of (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

The InChIKey is WWXMVMZOICJWFW-ZZJXSNKKSA-N. The full InChI is InChI=1S/C34H61NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32-31(34(37)38)30-33(36)35(32)29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,31-32H,3-10,12,14-15,18-30H2,1-2H3,(H,37,38)/b13-11-,17-16-/t31-,32+/m0/s1.

What are the key properties of (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid?

(2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 531.87 g/mol, XLogP of 10.02, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-1-dodecyl-2-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171432317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).