[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

C48H85NO6 — CID 166667851

IUPAC[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCCN(CC)CC
InChIInChI=1S/C48H85NO6/c1-7-12-23-32-43(6)41-47(51)53-39-30-21-17-15-19-26-35-45(55-46(50)37-28-29-38-49(10-4)11-5)36-27-20-16-18-22-31-40-54-48(52)42-44(33-24-13-8-2)34-25-14-9-3/h33,43-45H,2,7,9-12,14-23,25-32,34-42H2,1,3-6H3
InChIKeyYYDPCGSERNLWCC-UHFFFAOYSA-N
MW772.21 g/mol
LogP12.80
Rot. Bonds39

About [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667851) has the molecular formula C48H85NO6 and a molecular weight of 772.21 g/mol. Its IUPAC name is [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667851
Molecular FormulaC48H85NO6
Molecular Weight772.21 g/mol
Exact Mass771.64
IUPAC Name[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCCN(CC)CC
InChIInChI=1S/C48H85NO6/c1-7-12-23-32-43(6)41-47(51)53-39-30-21-17-15-19-26-35-45(55-46(50)37-28-29-38-49(10-4)11-5)36-27-20-16-18-22-31-40-54-48(52)42-44(33-24-13-8-2)34-25-14-9-3/h33,43-45H,2,7,9-12,14-23,25-32,34-42H2,1,3-6H3
InChIKeyYYDPCGSERNLWCC-UHFFFAOYSA-N
XLogP12.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.21
LogP ≤ 512.80
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'}

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Related Compounds

[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667692
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667661
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
CID 166667759
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
CID 166667906
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
3-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
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

Frequently Asked Questions

What is the IUPAC name of [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667851) is [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)OC(=O)CCCCN(CC)CC.
What is the InChIKey of [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is YYDPCGSERNLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H85NO6/c1-7-12-23-32-43(6)41-47(51)53-39-30-21-17-15-19-26-35-45(55-46(50)37-28-29-38-49(10-4)11-5)36-27-20-16-18-22-31-40-54-48(52)42-44(33-24-13-8-2)34-25-14-9-3/h33,43-45H,2,7,9-12,14-23,25-32,34-42H2,1,3-6H3.
What are the key properties of [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 772.21 g/mol, XLogP of 12.80, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).