[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate

C46H83NO4 — CID 166667743

IUPAC[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CCN1CCCC1
InChIInChI=1S/C46H83NO4/c1-5-8-29-42(4)40-45(48)50-38-27-21-17-13-11-15-19-23-32-43(34-37-47-35-25-26-36-47)33-24-20-16-12-14-18-22-28-39-51-46(49)41-44(30-9-6-2)31-10-7-3/h30,42-44H,2,5,7-8,10-29,31-41H2,1,3-4H3
InChIKeyGIJNJPMAYTWPPD-UHFFFAOYSA-N
MW714.17 g/mol
LogP13.11
Rot. Bonds36

About [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate

[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate (PubChem CID 166667743) has the molecular formula C46H83NO4 and a molecular weight of 714.17 g/mol. Its IUPAC name is [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate.

Molecular Properties

Compound Name[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
PubChem CID166667743
Molecular FormulaC46H83NO4
Molecular Weight714.17 g/mol
Exact Mass713.63
IUPAC Name[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
SMILESC=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CCN1CCCC1
InChIInChI=1S/C46H83NO4/c1-5-8-29-42(4)40-45(48)50-38-27-21-17-13-11-15-19-23-32-43(34-37-47-35-25-26-36-47)33-24-20-16-12-14-18-22-28-39-51-46(49)41-44(30-9-6-2)31-10-7-3/h30,42-44H,2,5,7-8,10-29,31-41H2,1,3-4H3
InChIKeyGIJNJPMAYTWPPD-UHFFFAOYSA-N
XLogP13.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.17
LogP ≤ 513.11
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

[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
3-(diethylamino)propyl 2-[10-(3-butylhepta-4,5,6-trienoyloxy)decyl]-12-(3-methylheptanoyloxy)dodecanoate
CID 166667759
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
[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
[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
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
butyl 3-methyldodecanoate
CID 88963101
1-(3-pentyldecyl)pyrrolidine
CID 130279619
1-(3-pentylundecyl)pyrrolidine
CID 130279564

Frequently Asked Questions

What is the IUPAC name of [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate?
The IUPAC name of [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate (CID 166667743) is [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate.
What is the SMILES notation for [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate?
The canonical SMILES for [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate is C=C=C=CC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(C)CCCC)CCN1CCCC1.
What is the InChIKey of [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate?
The InChIKey is GIJNJPMAYTWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83NO4/c1-5-8-29-42(4)40-45(48)50-38-27-21-17-13-11-15-19-23-32-43(34-37-47-35-25-26-36-47)33-24-20-16-12-14-18-22-28-39-51-46(49)41-44(30-9-6-2)31-10-7-3/h30,42-44H,2,5,7-8,10-29,31-41H2,1,3-4H3.
What are the key properties of [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate?
[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate has a molecular weight of 714.17 g/mol, XLogP of 13.11, 36 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate is sourced from PubChem (CID 166667743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).