[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate

C44H81NO4 — CID 166667961

IUPAC[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CN(C)CC
InChIInChI=1S/C44H81NO4/c1-7-11-30-40(5)37-43(46)48-35-28-24-20-16-14-18-22-26-33-42(39-45(6)10-4)34-27-23-19-15-17-21-25-29-36-49-44(47)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3
InChIKeyCCJCFWQXJCDYRR-UHFFFAOYSA-N
MW688.13 g/mol
LogP12.57
Rot. Bonds36

About [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate

[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate (PubChem CID 166667961) has the molecular formula C44H81NO4 and a molecular weight of 688.13 g/mol. Its IUPAC name is [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate.

Molecular Properties

Compound Name[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
PubChem CID166667961
Molecular FormulaC44H81NO4
Molecular Weight688.13 g/mol
Exact Mass687.62
IUPAC Name[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CN(C)CC
InChIInChI=1S/C44H81NO4/c1-7-11-30-40(5)37-43(46)48-35-28-24-20-16-14-18-22-26-33-42(39-45(6)10-4)34-27-23-19-15-17-21-25-29-36-49-44(47)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3
InChIKeyCCJCFWQXJCDYRR-UHFFFAOYSA-N
XLogP12.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.13
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
[9-[4-[ethyl(methyl)amino]butoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667661
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
[21-(3-methyloctanoyloxy)-11-[4-[methyl(propan-2-yl)amino]butanoyloxy]henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667692
[9-[5-(diethylamino)pentanoyloxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667851
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
CID 166667959
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
butyl 3-methyldodecanoate
CID 88963101
bis(3-pentyloctyl) 9-[[ethyl(methyl)amino]methyl]nonadecanedioate
CID 118403768
diheptyl 3-methyldodecanedioate
CID 87115928

Frequently Asked Questions

What is the IUPAC name of [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The IUPAC name of [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate (CID 166667961) is [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate.
What is the SMILES notation for [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The canonical SMILES for [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate is C=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CN(C)CC.
What is the InChIKey of [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
The InChIKey is CCJCFWQXJCDYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H81NO4/c1-7-11-30-40(5)37-43(46)48-35-28-24-20-16-14-18-22-26-33-42(39-45(6)10-4)34-27-23-19-15-17-21-25-29-36-49-44(47)38-41(31-12-8-2)32-13-9-3/h31,40-42H,2,7,9-11,13-30,32-39H2,1,3-6H3.
What are the key properties of [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate?
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate has a molecular weight of 688.13 g/mol, XLogP of 12.57, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate is sourced from PubChem (CID 166667961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).