[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate

C49H95NO5 — CID 118403769

IUPAC[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCC)COCCCN1CCCC1
InChIInChI=1S/C49H95NO5/c1-5-9-30-45(31-10-6-2)42-48(51)54-40-27-21-17-14-13-15-19-23-34-47(44-53-39-29-38-50-36-25-26-37-50)35-24-20-16-18-22-28-41-55-49(52)43-46(32-11-7-3)33-12-8-4/h45-47H,5-44H2,1-4H3
InChIKeyCUYIWSJQJJGADR-UHFFFAOYSA-N
MW778.30 g/mol
LogP14.21
Rot. Bonds42

About [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate

[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate (PubChem CID 118403769) has the molecular formula C49H95NO5 and a molecular weight of 778.30 g/mol. Its IUPAC name is [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate.

Molecular Properties

Compound Name[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
PubChem CID118403769
Molecular FormulaC49H95NO5
Molecular Weight778.30 g/mol
Exact Mass777.72
IUPAC Name[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCC)COCCCN1CCCC1
InChIInChI=1S/C49H95NO5/c1-5-9-30-45(31-10-6-2)42-48(51)54-40-27-21-17-14-13-15-19-23-34-47(44-53-39-29-38-50-36-25-26-37-50)35-24-20-16-18-22-28-41-55-49(52)43-46(32-11-7-3)33-12-8-4/h45-47H,5-44H2,1-4H3
InChIKeyCUYIWSJQJJGADR-UHFFFAOYSA-N
XLogP14.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.30
LogP ≤ 514.21
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

nonyl 3-butyloctadecanoate
CID 175017137
[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
CID 90211879
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
azane;octyl 3-octylundecanoate
CID 175071049
bis(3-butylheptyl) 11-[3-(diethylamino)propoxymethyl]henicosanedioate;bis(3-butylheptyl) 11-[3-(4-methylpiperazin-1-yl)propoxymethyl]henicosanedioate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-morpholin-4-ylpropyl) nonadecane-1,10,19-tricarboxylate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-pyrrolidin-1-ylpropyl) nonadecane-1,10,19-tricarboxylate;[21-(3-butylheptanoyloxy)-11-[4-(diethylamino)butanoyloxy]henicosyl] 3-butylheptanoate;[21-(3-butylheptanoyloxy)-11-[4-(4-methylpiperazin-1-yl)butanoyloxy]henicosyl] 3-butylheptanoate
CID 165053598
1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
CID 130330138
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
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
butyl 3-dodecylheptadecanoate
CID 23148765
bis(3-pentyloctyl) 10-(4-piperidin-1-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 165101098
2-[3-[[3-[2-(decyldisulfanyl)ethoxy]-3-oxopropyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 3-butylundecanoate
CID 171658866
3-pentyloctyl 2-[2-[4-[3-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxypropyl]-7-pyrrolidin-1-ylheptoxy]ethylsulfanyl]acetate
CID 144641650

Frequently Asked Questions

What is the IUPAC name of [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate?
The IUPAC name of [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate (CID 118403769) is [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate.
What is the SMILES notation for [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate?
The canonical SMILES for [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate is CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCC)COCCCN1CCCC1.
What is the InChIKey of [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate?
The InChIKey is CUYIWSJQJJGADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H95NO5/c1-5-9-30-45(31-10-6-2)42-48(51)54-40-27-21-17-14-13-15-19-23-34-47(44-53-39-29-38-50-36-25-26-37-50)35-24-20-16-18-22-28-41-55-49(52)43-46(32-11-7-3)33-12-8-4/h45-47H,5-44H2,1-4H3.
What are the key properties of [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate?
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate has a molecular weight of 778.30 g/mol, XLogP of 14.21, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate is sourced from PubChem (CID 118403769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).