2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C56H101NO5 — CID 166495430

About 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 166495430) has the molecular formula C56H101NO5 and a molecular weight of 868.43 g/mol. Its IUPAC name is 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 166495430
• Molecular Formula: C56H101NO5
• Molecular Weight: 868.43 g/mol
• Exact Mass: 867.77
• IUPAC Name: 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OCCCN(C)C
• InChI: InChI=1S/C56H101NO5/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46-59-50-53(60-47-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)51-62-56(58)49-52-43-44-55(54(52)42-38-11-8-3)61-48-41-45-57(4)5/h11,16-19,22-25,38,52-55H,6-10,12-15,20-21,26-37,39-51H2,1-5H3/b18-16-,19-17-,24-22-,25-23-,38-11-
• InChIKey: HCKWBLFSOFNOGN-WELQKYSFSA-N
• XLogP: 15.67
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.43
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 166495430) is 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCC/C=C\C/C=C\CCCCC)CCC1OCCCN(C)C.

What is the InChIKey of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is HCKWBLFSOFNOGN-WELQKYSFSA-N. The full InChI is InChI=1S/C56H101NO5/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46-59-50-53(60-47-40-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2)51-62-56(58)49-52-43-44-55(54(52)42-38-11-8-3)61-48-41-45-57(4)5/h11,16-19,22-25,38,52-55H,6-10,12-15,20-21,26-37,39-51H2,1-5H3/b18-16-,19-17-,24-22-,25-23-,38-11-.

What are the key properties of 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 868.43 g/mol, XLogP of 15.67, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 166495430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).