2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C53H98O5 — CID 166495394

About 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 166495394) has the molecular formula C53H98O5 and a molecular weight of 815.36 g/mol. Its IUPAC name is 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 166495394
• Molecular Formula: C53H98O5
• Molecular Weight: 815.36 g/mol
• Exact Mass: 814.74
• IUPAC Name: 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(O)CCC1CC(=O)OCC(COCCCCCCCCC1CC1CCCCCCCC)OCCCCCCCCC1CC1CCCCCCCC
• InChI: InChI=1S/C53H98O5/c1-4-7-10-12-18-25-31-45-40-47(45)33-27-20-14-16-22-29-38-56-43-50(44-58-53(55)42-49-36-37-52(54)51(49)35-24-9-6-3)57-39-30-23-17-15-21-28-34-48-41-46(48)32-26-19-13-11-8-5-2/h9,24,45-52,54H,4-8,10-23,25-44H2,1-3H3/b24-9-
• InChIKey: RYSCKACNQQCFTO-OPVMPGTRSA-N
• XLogP: 15.30
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.36
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	1
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 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 166495394) is 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(O)CCC1CC(=O)OCC(COCCCCCCCCC1CC1CCCCCCCC)OCCCCCCCCC1CC1CCCCCCCC.

What is the InChIKey of 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is RYSCKACNQQCFTO-OPVMPGTRSA-N. The full InChI is InChI=1S/C53H98O5/c1-4-7-10-12-18-25-31-45-40-47(45)33-27-20-14-16-22-29-38-56-43-50(44-58-53(55)42-49-36-37-52(54)51(49)35-24-9-6-3)57-39-30-23-17-15-21-28-34-48-41-46(48)32-26-19-13-11-8-5-2/h9,24,45-52,54H,4-8,10-23,25-44H2,1-3H3/b24-9-.

What are the key properties of 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 815.36 g/mol, XLogP of 15.30, 42 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 166495394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).