[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate

C51H91NO6 — CID 166667692

IUPAC[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCN(C)C(C)C
InChIInChI=1S/C51H91NO6/c1-8-11-26-34-46(6)43-50(54)56-41-31-24-20-16-14-18-22-29-37-48(58-49(53)39-33-40-52(7)45(4)5)38-30-23-19-15-17-21-25-32-42-57-51(55)44-47(35-27-12-9-2)36-28-13-10-3/h35,45-48H,2,8,10-11,13-26,28-34,36-44H2,1,3-7H3
InChIKeyIXVGXEGVXVKRKC-UHFFFAOYSA-N
MW814.29 g/mol
LogP13.97
Rot. Bonds41

About [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate

[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667692) has the molecular formula C51H91NO6 and a molecular weight of 814.29 g/mol. Its IUPAC name is [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667692
Molecular FormulaC51H91NO6
Molecular Weight814.29 g/mol
Exact Mass813.68
IUPAC Name[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCN(C)C(C)C
InChIInChI=1S/C51H91NO6/c1-8-11-26-34-46(6)43-50(54)56-41-31-24-20-16-14-18-22-29-37-48(58-49(53)39-33-40-52(7)45(4)5)38-30-23-19-15-17-21-25-32-42-57-51(55)44-47(35-27-12-9-2)36-28-13-10-3/h35,45-48H,2,8,10-11,13-26,28-34,36-44H2,1,3-7H3
InChIKeyIXVGXEGVXVKRKC-UHFFFAOYSA-N
XLogP13.97
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.29
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667851
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667661
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
10-[4-[2-(dimethylamino)ethyl]-2-[10-(3-methyloctanoyloxy)decyl]-1,3-dioxolan-2-yl]decyl 3-pentylocta-4,5,6,7-tetraenoate
CID 166667839
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
CID 166667906
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
diheptyl 3-methyldodecanedioate
CID 87115928
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
CID 71604049

Frequently Asked Questions

What is the IUPAC name of [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667692) is [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCN(C)C(C)C.
What is the InChIKey of [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is IXVGXEGVXVKRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H91NO6/c1-8-11-26-34-46(6)43-50(54)56-41-31-24-20-16-14-18-22-29-37-48(58-49(53)39-33-40-52(7)45(4)5)38-30-23-19-15-17-21-25-32-42-57-51(55)44-47(35-27-12-9-2)36-28-13-10-3/h35,45-48H,2,8,10-11,13-26,28-34,36-44H2,1,3-7H3.
What are the key properties of [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 814.29 g/mol, XLogP of 13.97, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).