diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate

C58H72O12 — CID 45276962

About diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate

diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate (PubChem CID 45276962) has the molecular formula C58H72O12 and a molecular weight of 961.20 g/mol. Its IUPAC name is diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
• PubChem CID: 45276962
• Molecular Formula: C58H72O12
• Molecular Weight: 961.20 g/mol
• Exact Mass: 960.50
• IUPAC Name: diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate
• SMILES: CCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2C(=O)OCC)OCOc2cc5c(cc2C1CCCCC)C(CCCCC)c1cc(c(c(C(=O)OCC)c1OCO5)OCO4)C3CCCCC
• InChI: InChI=1S/C58H72O12/c1-7-13-17-21-35-39-25-40-36(22-18-14-8-2)45-28-46-38(24-20-16-10-4)42-26-41-37(23-19-15-9-3)44-27-43(35)53-51(57(59)61-11-5)54(44)68-33-65-49(41)30-50(42)66-34-70-56(46)52(58(60)62-12-6)55(45)69-32-64-48(40)29-47(39)63-31-67-53/h25-30,35-38H,7-24,31-34H2,1-6H3
• InChIKey: SXNJGNAKGYGLSU-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.20
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate?

The IUPAC name of diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate (CID 45276962) is diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate.

What is the SMILES notation for diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate?

The canonical SMILES for diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate is CCCCCC1c2cc3c4cc2OCOc2c1cc1c(c2C(=O)OCC)OCOc2cc5c(cc2C1CCCCC)C(CCCCC)c1cc(c(c(C(=O)OCC)c1OCO5)OCO4)C3CCCCC.

What is the InChIKey of diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate?

The InChIKey is SXNJGNAKGYGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72O12/c1-7-13-17-21-35-39-25-40-36(22-18-14-8-2)45-28-46-38(24-20-16-10-4)42-26-41-37(23-19-15-9-3)44-27-43(35)53-51(57(59)61-11-5)54(44)68-33-65-49(41)30-50(42)66-34-70-56(46)52(58(60)62-12-6)55(45)69-32-64-48(40)29-47(39)63-31-67-53/h25-30,35-38H,7-24,31-34H2,1-6H3.

What are the key properties of diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate?

diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate has a molecular weight of 961.20 g/mol, XLogP of 14.12, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,18-dicarboxylate is sourced from PubChem (CID 45276962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).