1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

C50H93NO7 — CID 169203830

IUPAC1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCC(=O)C1CC1.CCCCCCCCCCCOC(=O)CCCCCN1CC(C)CC1C(=O)OCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO6.C5H8O/c1-5-8-11-14-17-18-19-22-29-36-50-43(47)33-26-23-28-35-46-39-40(4)38-42(46)45(49)51-37-30-27-34-44(48)52-41(31-24-20-15-12-9-6-2)32-25-21-16-13-10-7-3;1-4(6)5-2-3-5/h40-42H,5-39H2,1-4H3;5H,2-3H2,1H3
InChIKeyFNNBJNCKCPUPCQ-UHFFFAOYSA-N
MW820.29 g/mol
LogP13.44
Rot. Bonds38

About 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate

1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 169203830) has the molecular formula C50H93NO7 and a molecular weight of 820.29 g/mol. Its IUPAC name is 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
PubChem CID169203830
Molecular FormulaC50H93NO7
Molecular Weight820.29 g/mol
Exact Mass819.70
IUPAC Name1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
SMILESCC(=O)C1CC1.CCCCCCCCCCCOC(=O)CCCCCN1CC(C)CC1C(=O)OCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H85NO6.C5H8O/c1-5-8-11-14-17-18-19-22-29-36-50-43(47)33-26-23-28-35-46-39-40(4)38-42(46)45(49)51-37-30-27-34-44(48)52-41(31-24-20-15-12-9-6-2)32-25-21-16-13-10-7-3;1-4(6)5-2-3-5/h40-42H,5-39H2,1-4H3;5H,2-3H2,1H3
InChIKeyFNNBJNCKCPUPCQ-UHFFFAOYSA-N
XLogP13.44
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.29
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 174288851
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-[3-(dimethylcarbamothioylamino)propoxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176801605
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
(2S)-4-hydroxy-1-(6-oxo-6-tridecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170165440
(2S,4S)-4-hydroxy-1-(6-oxo-6-pentadecan-7-yloxyhexyl)pyrrolidine-2-carboxylic acid
CID 170172557
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The IUPAC name of 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate (CID 169203830) is 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is CC(=O)C1CC1.CCCCCCCCCCCOC(=O)CCCCCN1CC(C)CC1C(=O)OCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
The InChIKey is FNNBJNCKCPUPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85NO6.C5H8O/c1-5-8-11-14-17-18-19-22-29-36-50-43(47)33-26-23-28-35-46-39-40(4)38-42(46)45(49)51-37-30-27-34-44(48)52-41(31-24-20-15-12-9-6-2)32-25-21-16-13-10-7-3;1-4(6)5-2-3-5/h40-42H,5-39H2,1-4H3;5H,2-3H2,1H3.
What are the key properties of 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate?
1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 820.29 g/mol, XLogP of 13.44, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethanone;(5-heptadecan-9-yloxy-5-oxopentyl) 4-methyl-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169203830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).