[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

C46H83NO5 — CID 166667661

IUPAC[9-[4-[ethyl(methyl)amino]butoxy]-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)OCCCCN(C)CC
InChIInChI=1S/C46H83NO5/c1-7-11-22-31-42(5)40-45(48)51-38-28-20-16-14-18-25-34-44(50-37-30-27-36-47(6)10-4)35-26-19-15-17-21-29-39-52-46(49)41-43(32-23-12-8-2)33-24-13-9-3/h32,42-44H,2,7,9-11,13-22,24-31,33-41H2,1,3-6H3
InChIKeyRFAKTGLVUUWFDB-UHFFFAOYSA-N
MW730.17 g/mol
LogP12.50
Rot. Bonds38

About [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667661) has the molecular formula C46H83NO5 and a molecular weight of 730.17 g/mol. Its IUPAC name is [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667661
Molecular FormulaC46H83NO5
Molecular Weight730.17 g/mol
Exact Mass729.63
IUPAC Name[9-[4-[ethyl(methyl)amino]butoxy]-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)OCCCCN(C)CC
InChIInChI=1S/C46H83NO5/c1-7-11-22-31-42(5)40-45(48)51-38-28-20-16-14-18-25-34-44(50-37-30-27-36-47(6)10-4)35-26-19-15-17-21-29-39-52-46(49)41-43(32-23-12-8-2)33-24-13-9-3/h32,42-44H,2,7,9-11,13-22,24-31,33-41H2,1,3-6H3
InChIKeyRFAKTGLVUUWFDB-UHFFFAOYSA-N
XLogP12.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.17
LogP ≤ 512.50
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

[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667851
[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667692
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
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
3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
CID 166667759
[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667743
butyl 3-methyldodecanoate
CID 88963101
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
CID 166667906
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 [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667661) is [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [9-[4-[ethyl(methyl)amino]butoxy]-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)OCCCCN(C)CC.
What is the InChIKey of [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is RFAKTGLVUUWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83NO5/c1-7-11-22-31-42(5)40-45(48)51-38-28-20-16-14-18-25-34-44(50-37-30-27-36-47(6)10-4)35-26-19-15-17-21-29-39-52-46(49)41-43(32-23-12-8-2)33-24-13-9-3/h32,42-44H,2,7,9-11,13-22,24-31,33-41H2,1,3-6H3.
What are the key properties of [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 730.17 g/mol, XLogP of 12.50, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).