3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate

C48H87NO6 — CID 166667759

IUPAC3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)C(=O)OCCCN(CC)CC
InChIInChI=1S/C48H87NO6/c1-7-12-32-43(6)41-46(50)53-38-29-25-21-17-15-19-23-27-35-45(48(52)55-40-31-37-49(10-4)11-5)36-28-24-20-16-18-22-26-30-39-54-47(51)42-44(33-13-8-2)34-14-9-3/h33,43-45H,2,7,9-12,14-32,34-42H2,1,3-6H3
InChIKeyMYPVKWXBKUIHIG-UHFFFAOYSA-N
MW774.22 g/mol
LogP12.90
Rot. Bonds40

About 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate

3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate (PubChem CID 166667759) has the molecular formula C48H87NO6 and a molecular weight of 774.22 g/mol. Its IUPAC name is 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate.

Molecular Properties

Compound Name3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
PubChem CID166667759
Molecular FormulaC48H87NO6
Molecular Weight774.22 g/mol
Exact Mass773.65
IUPAC Name3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)C(=O)OCCCN(CC)CC
InChIInChI=1S/C48H87NO6/c1-7-12-32-43(6)41-46(50)53-38-29-25-21-17-15-19-23-27-35-45(48(52)55-40-31-37-49(10-4)11-5)36-28-24-20-16-18-22-26-30-39-54-47(51)42-44(33-13-8-2)34-14-9-3/h33,43-45H,2,7,9-12,14-32,34-42H2,1,3-6H3
InChIKeyMYPVKWXBKUIHIG-UHFFFAOYSA-N
XLogP12.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.22
LogP ≤ 512.90
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 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate 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

[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667851
[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667743
[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
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667692
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
ethanol;3-[ethyl(nonyl)amino]propyl 3-methylhexanoate
CID 177193797
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491
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
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
CID 166667959

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate?
The IUPAC name of 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate (CID 166667759) is 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate.
What is the SMILES notation for 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate?
The canonical SMILES for 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate is C=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)C(=O)OCCCN(CC)CC.
What is the InChIKey of 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate?
The InChIKey is MYPVKWXBKUIHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H87NO6/c1-7-12-32-43(6)41-46(50)53-38-29-25-21-17-15-19-23-27-35-45(48(52)55-40-31-37-49(10-4)11-5)36-28-24-20-16-18-22-26-30-39-54-47(51)42-44(33-13-8-2)34-14-9-3/h33,43-45H,2,7,9-12,14-32,34-42H2,1,3-6H3.
What are the key properties of 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate?
3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate has a molecular weight of 774.22 g/mol, XLogP of 12.90, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate is sourced from PubChem (CID 166667759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).