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

C48H86N2O5 — CID 166667914

IUPAC[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CN(C)CC
InChIInChI=1S/C48H86N2O5/c1-7-11-26-33-43(5)40-47(52)54-38-31-24-20-16-14-18-22-29-36-45(49-46(51)42-50(6)10-4)37-30-23-19-15-17-21-25-32-39-55-48(53)41-44(34-27-12-8-2)35-28-13-9-3/h34,43-45H,2,7,9-11,13-26,28-33,35-42H2,1,3-6H3,(H,49,51)
InChIKeyIDFKZHWBOPQRFT-UHFFFAOYSA-N
MW771.22 g/mol
LogP12.38
Rot. Bonds39

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

[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667914) has the molecular formula C48H86N2O5 and a molecular weight of 771.22 g/mol. Its IUPAC name is [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667914
Molecular FormulaC48H86N2O5
Molecular Weight771.22 g/mol
Exact Mass770.65
IUPAC Name[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CN(C)CC
InChIInChI=1S/C48H86N2O5/c1-7-11-26-33-43(5)40-47(52)54-38-31-24-20-16-14-18-22-29-36-45(49-46(51)42-50(6)10-4)37-30-23-19-15-17-21-25-32-39-55-48(53)41-44(34-27-12-8-2)35-28-13-9-3/h34,43-45H,2,7,9-11,13-26,28-33,35-42H2,1,3-6H3,(H,49,51)
InChIKeyIDFKZHWBOPQRFT-UHFFFAOYSA-N
XLogP12.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.22
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667914) is [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCCC)NC(=O)CN(C)CC.
What is the InChIKey of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is IDFKZHWBOPQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H86N2O5/c1-7-11-26-33-43(5)40-47(52)54-38-31-24-20-16-14-18-22-29-36-45(49-46(51)42-50(6)10-4)37-30-23-19-15-17-21-25-32-39-55-48(53)41-44(34-27-12-8-2)35-28-13-9-3/h34,43-45H,2,7,9-11,13-26,28-33,35-42H2,1,3-6H3,(H,49,51).
What are the key properties of [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate?
[11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 771.22 g/mol, XLogP of 12.38, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[[2-[ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).