[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

C50H87NO10 — CID 166495500

About [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate

[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (PubChem CID 166495500) has the molecular formula C50H87NO10 and a molecular weight of 862.24 g/mol. Its IUPAC name is [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
• PubChem CID: 166495500
• Molecular Formula: C50H87NO10
• Molecular Weight: 862.24 g/mol
• Exact Mass: 861.63
• IUPAC Name: [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
• SMILES: CC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)C1CCN(C)CC1
• InChI: InChI=1S/C50H87NO10/c1-6-10-14-15-16-20-24-43(60-48(54)28-22-21-23-40(38-58-46(52)26-18-12-8-3)39-59-47(53)27-19-13-9-4)33-36-57-49(55)37-42-29-30-45(44(42)25-17-11-7-2)61-50(56)41-31-34-51(5)35-32-41/h11,17,40-45H,6-10,12-16,18-39H2,1-5H3/b17-11-
• InChIKey: CBAZZWZRZOTIEP-BOPFTXTBSA-N
• XLogP: 11.03
• TPSA: 134.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.24
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?

The IUPAC name of [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate (CID 166495500) is [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate.

What is the SMILES notation for [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?

The canonical SMILES for [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is CC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)C1CCN(C)CC1.

What is the InChIKey of [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?

The InChIKey is CBAZZWZRZOTIEP-BOPFTXTBSA-N. The full InChI is InChI=1S/C50H87NO10/c1-6-10-14-15-16-20-24-43(60-48(54)28-22-21-23-40(38-58-46(52)26-18-12-8-3)39-59-47(53)27-19-13-9-4)33-36-57-49(55)37-42-29-30-45(44(42)25-17-11-7-2)61-50(56)41-31-34-51(5)35-32-41/h11,17,40-45H,6-10,12-16,18-39H2,1-5H3/b17-11-.

What are the key properties of [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate?

[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate has a molecular weight of 862.24 g/mol, XLogP of 11.03, 35 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166495500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).