[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

C45H80N2O4 — CID 166667844

IUPAC[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)CN1CCN(C)CC1
InChIInChI=1S/C45H80N2O4/c1-6-9-20-27-41(4)38-44(48)50-36-25-18-14-12-16-23-30-43(40-47-34-32-46(5)33-35-47)31-24-17-13-15-19-26-37-51-45(49)39-42(28-21-10-7-2)29-22-11-8-3/h28,41-43H,2,6,8-9,11-20,22-27,29-40H2,1,3-5H3
InChIKeyQBLCKJZEEFNQOQ-UHFFFAOYSA-N
MW713.14 g/mol
LogP11.24
Rot. Bonds33

About [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667844) has the molecular formula C45H80N2O4 and a molecular weight of 713.14 g/mol. Its IUPAC name is [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667844
Molecular FormulaC45H80N2O4
Molecular Weight713.14 g/mol
Exact Mass712.61
IUPAC Name[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
SMILESC=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)CN1CCN(C)CC1
InChIInChI=1S/C45H80N2O4/c1-6-9-20-27-41(4)38-44(48)50-36-25-18-14-12-16-23-30-43(40-47-34-32-46(5)33-35-47)31-24-17-13-15-19-26-37-51-45(49)39-42(28-21-10-7-2)29-22-11-8-3/h28,41-43H,2,6,8-9,11-20,22-27,29-40H2,1,3-5H3
InChIKeyQBLCKJZEEFNQOQ-UHFFFAOYSA-N
XLogP11.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.14
LogP ≤ 511.24
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

[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
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
[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
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
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
CID 166667906
butyl 3-methyldodecanoate
CID 88963101
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
diheptyl 3-methyldodecanedioate
CID 87115928

Frequently Asked Questions

What is the IUPAC name of [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667844) is [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is C=C=C=C=CC(CCCCC)CC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)CC(C)CCCCC)CN1CCN(C)CC1.
What is the InChIKey of [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is QBLCKJZEEFNQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2O4/c1-6-9-20-27-41(4)38-44(48)50-36-25-18-14-12-16-23-30-43(40-47-34-32-46(5)33-35-47)31-24-17-13-15-19-26-37-51-45(49)39-42(28-21-10-7-2)29-22-11-8-3/h28,41-43H,2,6,8-9,11-20,22-27,29-40H2,1,3-5H3.
What are the key properties of [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 713.14 g/mol, XLogP of 11.24, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).