[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate

C63H98O24 — CID 59844684

IUPAC[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC(=O)OC1CCC1OC(=O)OC1CCCC)COC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C
InChIInChI=1S/C63H98O24/c1-4-6-8-9-13-20-28-46-47(80-59(68)79-46)29-21-15-12-19-26-34-57(66)76-43(40-73-55(64)32-24-17-10-14-22-30-48-51(84-61(70)81-48)38-37-50-45(27-7-5-2)78-60(69)83-50)41-74-56(65)33-25-18-11-16-23-31-49-53(86-62(71)82-49)39-54-52(85-63(72)87-54)36-35-44-42(3)75-58(67)77-44/h42-54H,4-41H2,1-3H3
InChIKeyAPIYGAHAUPHSBV-UHFFFAOYSA-N
MW1239.45 g/mol
LogP13.51
Rot. Bonds47

About [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate

[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate (PubChem CID 59844684) has the molecular formula C63H98O24 and a molecular weight of 1239.45 g/mol. Its IUPAC name is [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate.

Molecular Properties

Compound Name[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
PubChem CID59844684
Molecular FormulaC63H98O24
Molecular Weight1239.45 g/mol
Exact Mass1238.64
IUPAC Name[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate
SMILESCCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC(=O)OC1CCC1OC(=O)OC1CCCC)COC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C
InChIInChI=1S/C63H98O24/c1-4-6-8-9-13-20-28-46-47(80-59(68)79-46)29-21-15-12-19-26-34-57(66)76-43(40-73-55(64)32-24-17-10-14-22-30-48-51(84-61(70)81-48)38-37-50-45(27-7-5-2)78-60(69)83-50)41-74-56(65)33-25-18-11-16-23-31-49-53(86-62(71)82-49)39-54-52(85-63(72)87-54)36-35-44-42(3)75-58(67)77-44/h42-54H,4-41H2,1-3H3
InChIKeyAPIYGAHAUPHSBV-UHFFFAOYSA-N
XLogP13.51
TPSA292.08 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds47
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.45
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The IUPAC name of [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate (CID 59844684) is [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate.
What is the SMILES notation for [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The canonical SMILES for [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate is CCCCCCCCC1OC(=O)OC1CCCCCCCC(=O)OC(COC(=O)CCCCCCCC1OC(=O)OC1CCC1OC(=O)OC1CCCC)COC(=O)CCCCCCCC1OC(=O)OC1CC1OC(=O)OC1CCC1OC(=O)OC1C.
What is the InChIKey of [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
The InChIKey is APIYGAHAUPHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H98O24/c1-4-6-8-9-13-20-28-46-47(80-59(68)79-46)29-21-15-12-19-26-34-57(66)76-43(40-73-55(64)32-24-17-10-14-22-30-48-51(84-61(70)81-48)38-37-50-45(27-7-5-2)78-60(69)83-50)41-74-56(65)33-25-18-11-16-23-31-49-53(86-62(71)82-49)39-54-52(85-63(72)87-54)36-35-44-42(3)75-58(67)77-44/h42-54H,4-41H2,1-3H3.
What are the key properties of [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate?
[3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate has a molecular weight of 1239.45 g/mol, XLogP of 13.51, 47 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[5-[[5-[2-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]methyl]-2-oxo-1,3-dioxolan-4-yl]octanoyloxy]-2-[8-(5-octyl-2-oxo-1,3-dioxolan-4-yl)octanoyloxy]propyl] 8-[5-[2-(5-butyl-2-oxo-1,3-dioxolan-4-yl)ethyl]-2-oxo-1,3-dioxolan-4-yl]octanoate is sourced from PubChem (CID 59844684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).