[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate

C42H81NO6 — CID 125471378

IUPAC[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC[C@H](CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@H]1CCCN1
InChIInChI=1S/C42H81NO6/c1-4-7-10-13-16-17-18-19-20-23-29-38(49-42(45)39-30-28-34-43-39)33-37-46-40(44)31-24-25-32-41(47-35-26-21-14-11-8-5-2)48-36-27-22-15-12-9-6-3/h38-39,41,43H,4-37H2,1-3H3/t38-,39-/m1/s1
InChIKeyLAYACISSSJRSMU-LJEWAXOPSA-N
MW696.11 g/mol
LogP11.54
Rot. Bonds37

About [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate

[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate (PubChem CID 125471378) has the molecular formula C42H81NO6 and a molecular weight of 696.11 g/mol. Its IUPAC name is [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
PubChem CID125471378
Molecular FormulaC42H81NO6
Molecular Weight696.11 g/mol
Exact Mass695.61
IUPAC Name[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC[C@H](CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@H]1CCCN1
InChIInChI=1S/C42H81NO6/c1-4-7-10-13-16-17-18-19-20-23-29-38(49-42(45)39-30-28-34-43-39)33-37-46-40(44)31-24-25-32-41(47-35-26-21-14-11-8-5-2)48-36-27-22-15-12-9-6-3/h38-39,41,43H,4-37H2,1-3H3/t38-,39-/m1/s1
InChIKeyLAYACISSSJRSMU-LJEWAXOPSA-N
XLogP11.54
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.11
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
octyl 6,6-dioctoxyhexanoate
CID 118168748
heptyl pyrrolidine-2-carboxylate
CID 14777077
[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate
CID 25187608
butyl 7,7-dibutoxyheptanoate
CID 545414
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate (CID 125471378) is [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate is CCCCCCCCCCCC[C@H](CCOC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)OC(=O)[C@H]1CCCN1.
What is the InChIKey of [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate?
The InChIKey is LAYACISSSJRSMU-LJEWAXOPSA-N. The full InChI is InChI=1S/C42H81NO6/c1-4-7-10-13-16-17-18-19-20-23-29-38(49-42(45)39-30-28-34-43-39)33-37-46-40(44)31-24-25-32-41(47-35-26-21-14-11-8-5-2)48-36-27-22-15-12-9-6-3/h38-39,41,43H,4-37H2,1-3H3/t38-,39-/m1/s1.
What are the key properties of [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate?
[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate has a molecular weight of 696.11 g/mol, XLogP of 11.54, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 125471378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).