11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate

C53H101NO5 — CID 166018276

IUPAC11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
SMILESCCCCCC(CCCCC)CCCC(=O)CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN1CCCC1
InChIInChI=1S/C53H101NO5/c1-7-9-21-31-48(32-22-10-8-2)33-29-37-51(55)36-25-19-14-12-11-13-17-23-34-49(53(57)58-44-30-43-54-41-27-28-42-54)35-24-18-15-16-20-26-38-52(56)59-45-50(47(5)6)40-39-46(3)4/h46-50H,7-45H2,1-6H3
InChIKeyKMIHTRWECBFHOO-UHFFFAOYSA-N
MW832.39 g/mol
LogP15.42
Rot. Bonds43

About 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate

11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate (PubChem CID 166018276) has the molecular formula C53H101NO5 and a molecular weight of 832.39 g/mol. Its IUPAC name is 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate.

Molecular Properties

Compound Name11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
PubChem CID166018276
Molecular FormulaC53H101NO5
Molecular Weight832.39 g/mol
Exact Mass831.77
IUPAC Name11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
SMILESCCCCCC(CCCCC)CCCC(=O)CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN1CCCC1
InChIInChI=1S/C53H101NO5/c1-7-9-21-31-48(32-22-10-8-2)33-29-37-51(55)36-25-19-14-12-11-13-17-23-34-49(53(57)58-44-30-43-54-41-27-28-42-54)35-24-18-15-16-20-26-38-52(56)59-45-50(47(5)6)40-39-46(3)4/h46-50H,7-45H2,1-6H3
InChIKeyKMIHTRWECBFHOO-UHFFFAOYSA-N
XLogP15.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.39
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
1-(3-methoxypropyl)pyrrolidine;(5-methyl-2-propan-2-ylhexyl) 10-formylnonadecanoate;3-pentyloctyl formate
CID 144641440
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(5-pyrrolidin-1-ylpentyl)henicosanedioate
CID 164735931
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate
CID 130329940
1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
CID 165009776
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
CID 139372260
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate
CID 164735926
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-piperidin-1-ylhenicosanedioate
CID 164735886
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633

Frequently Asked Questions

What is the IUPAC name of 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate?
The IUPAC name of 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate (CID 166018276) is 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate.
What is the SMILES notation for 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate?
The canonical SMILES for 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate is CCCCCC(CCCCC)CCCC(=O)CCCCCCCCCCC(CCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCCN1CCCC1.
What is the InChIKey of 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate?
The InChIKey is KMIHTRWECBFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H101NO5/c1-7-9-21-31-48(32-22-10-8-2)33-29-37-51(55)36-25-19-14-12-11-13-17-23-34-49(53(57)58-44-30-43-54-41-27-28-42-54)35-24-18-15-16-20-26-38-52(56)59-45-50(47(5)6)40-39-46(3)4/h46-50H,7-45H2,1-6H3.
What are the key properties of 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate?
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate has a molecular weight of 832.39 g/mol, XLogP of 15.42, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate is sourced from PubChem (CID 166018276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).