1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate

C32H57NO8 — CID 176560903

IUPAC1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CCCN1CCCC1)C(=O)OCCCCCCCC
InChIInChI=1S/C32H57NO8/c1-4-7-9-11-13-17-24-39-30(36)27-32(26-29(35)38-6-3,31(37)40-25-18-14-12-10-8-5-2)41-28(34)20-19-23-33-21-15-16-22-33/h4-27H2,1-3H3
InChIKeyPCDSUPKEJOQHFX-UHFFFAOYSA-N
MW583.81 g/mol
LogP6.30
Rot. Bonds25

About 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate

1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate (PubChem CID 176560903) has the molecular formula C32H57NO8 and a molecular weight of 583.81 g/mol. Its IUPAC name is 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
PubChem CID176560903
Molecular FormulaC32H57NO8
Molecular Weight583.81 g/mol
Exact Mass583.41
IUPAC Name1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CCCN1CCCC1)C(=O)OCCCCCCCC
InChIInChI=1S/C32H57NO8/c1-4-7-9-11-13-17-24-39-30(36)27-32(26-29(35)38-6-3,31(37)40-25-18-14-12-10-8-5-2)41-28(34)20-19-23-33-21-15-16-22-33/h4-27H2,1-3H3
InChIKeyPCDSUPKEJOQHFX-UHFFFAOYSA-N
XLogP6.30
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
CID 175187054
formic acid;6-heptanoyloxyhexyl 9-heptanoyloxy-2-(2-oxoethyl)-2-(5-pyrrolidin-1-ylpentanoyloxy)nonanoate;6-methoxyhexyl heptanoate
CID 176560854
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-O-(5-methoxypentyl) 1-O,3-O-bis(5-octanoyloxypentyl) 2-(3-piperazin-1-ylpropanoyloxy)propane-1,2,3-tricarboxylate;octanal
CID 176560983
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
CID 178090026
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
CID 176630173
2-piperidin-1-ylethyl hexanoate
CID 59204070

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate (CID 176560903) is 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate is CCCCCCCCOC(=O)CC(CC(=O)OCC)(OC(=O)CCCN1CCCC1)C(=O)OCCCCCCCC.
What is the InChIKey of 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate?
The InChIKey is PCDSUPKEJOQHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO8/c1-4-7-9-11-13-17-24-39-30(36)27-32(26-29(35)38-6-3,31(37)40-25-18-14-12-10-8-5-2)41-28(34)20-19-23-33-21-15-16-22-33/h4-27H2,1-3H3.
What are the key properties of 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate?
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate has a molecular weight of 583.81 g/mol, XLogP of 6.30, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 176560903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).