2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal

C53H96N2O14 — CID 176560983

IUPAC2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
SMILESCCCCCCCC(=O)OCCCCCOC(=O)CC(CC(=O)OCCCCCOC(=O)CCCCCCC)(OC(=O)CCN1CCNCC1)C(=O)OCCCCCOC.CCCCCCCC=O
InChIInChI=1S/C45H80N2O13.C8H16O/c1-4-6-8-10-15-23-39(48)55-32-18-13-20-34-57-42(51)37-45(44(53)59-36-22-12-17-31-54-3,60-41(50)25-28-47-29-26-46-27-30-47)38-43(52)58-35-21-14-19-33-56-40(49)24-16-11-9-7-5-2;1-2-3-4-5-6-7-8-9/h46H,4-38H2,1-3H3;8H,2-7H2,1H3
InChIKeyKFPMZPAPCIYOLG-UHFFFAOYSA-N
MW985.35 g/mol
LogP9.48
Rot. Bonds45

About 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal

2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal (PubChem CID 176560983) has the molecular formula C53H96N2O14 and a molecular weight of 985.35 g/mol. Its IUPAC name is 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal.

Molecular Properties

Compound Name2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
PubChem CID176560983
Molecular FormulaC53H96N2O14
Molecular Weight985.35 g/mol
Exact Mass984.69
IUPAC Name2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
SMILESCCCCCCCC(=O)OCCCCCOC(=O)CC(CC(=O)OCCCCCOC(=O)CCCCCCC)(OC(=O)CCN1CCNCC1)C(=O)OCCCCCOC.CCCCCCCC=O
InChIInChI=1S/C45H80N2O13.C8H16O/c1-4-6-8-10-15-23-39(48)55-32-18-13-20-34-57-42(51)37-45(44(53)59-36-22-12-17-31-54-3,60-41(50)25-28-47-29-26-46-27-30-47)38-43(52)58-35-21-14-19-33-56-40(49)24-16-11-9-7-5-2;1-2-3-4-5-6-7-8-9/h46H,4-38H2,1-3H3;8H,2-7H2,1H3
InChIKeyKFPMZPAPCIYOLG-UHFFFAOYSA-N
XLogP9.48
TPSA199.37 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.35
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate
CID 176560854
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
butyl 9-piperazin-1-ylnonanoate
CID 155795088
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
heptyl 6-methoxyhexanoate
CID 134561585
6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419
dodecanal;7-[4-(7-methoxyheptoxy)-2,3-bis(3-morpholin-4-ylpropylcarbamoyloxy)butoxy]heptyl dodecanoate
CID 176951985
5-oxopentyl pentanoate
CID 172587572
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
butyl 8-methoxyoctanoate
CID 155647547

Frequently Asked Questions

What is the IUPAC name of 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal?
The IUPAC name of 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal (CID 176560983) is 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal.
What is the SMILES notation for 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal?
The canonical SMILES for 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal is CCCCCCCC(=O)OCCCCCOC(=O)CC(CC(=O)OCCCCCOC(=O)CCCCCCC)(OC(=O)CCN1CCNCC1)C(=O)OCCCCCOC.CCCCCCCC=O.
What is the InChIKey of 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal?
The InChIKey is KFPMZPAPCIYOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O13.C8H16O/c1-4-6-8-10-15-23-39(48)55-32-18-13-20-34-57-42(51)37-45(44(53)59-36-22-12-17-31-54-3,60-41(50)25-28-47-29-26-46-27-30-47)38-43(52)58-35-21-14-19-33-56-40(49)24-16-11-9-7-5-2;1-2-3-4-5-6-7-8-9/h46H,4-38H2,1-3H3;8H,2-7H2,1H3.
What are the key properties of 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal?
2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal has a molecular weight of 985.35 g/mol, XLogP of 9.48, 45 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal is sourced from PubChem (CID 176560983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).