[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate

C56H101NO4 — CID 166495409

About [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate

[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate (PubChem CID 166495409) has the molecular formula C56H101NO4 and a molecular weight of 852.43 g/mol. Its IUPAC name is [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
• PubChem CID: 166495409
• Molecular Formula: C56H101NO4
• Molecular Weight: 852.43 g/mol
• Exact Mass: 851.77
• IUPAC Name: [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
• SMILES: CC/C=C\CC1C(CC(=O)OC(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC)CCC1OC(=O)C1(C)CCN(C)C1
• InChI: InChI=1S/C56H101NO4/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-41-51(42-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)60-54(58)48-50-44-45-53(52(50)43-38-11-8-3)61-55(59)56(4)46-47-57(5)49-56/h11,22-25,38,50-53H,6-10,12-21,26-37,39-49H2,1-5H3/b24-22-,25-23-,38-11-
• InChIKey: MEMFQPKXWPMQLO-FSWVQMSLSA-N
• XLogP: 16.78
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.43
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?

The IUPAC name of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate (CID 166495409) is [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate.

What is the SMILES notation for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?

The canonical SMILES for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate is CC/C=C\CC1C(CC(=O)OC(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC)CCC1OC(=O)C1(C)CCN(C)C1.

What is the InChIKey of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?

The InChIKey is MEMFQPKXWPMQLO-FSWVQMSLSA-N. The full InChI is InChI=1S/C56H101NO4/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-41-51(42-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)60-54(58)48-50-44-45-53(52(50)43-38-11-8-3)61-55(59)56(4)46-47-57(5)49-56/h11,22-25,38,50-53H,6-10,12-21,26-37,39-49H2,1-5H3/b24-22-,25-23-,38-11-.

What are the key properties of [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate?

[3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate has a molecular weight of 852.43 g/mol, XLogP of 16.78, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(9Z,28Z)-heptatriaconta-9,28-dien-19-yl]oxy-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate is sourced from PubChem (CID 166495409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).