[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

C44H79NO5 — CID 166667669

IUPAC[9-[3-(dimethylamino)propoxy]-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)OCCCN(C)C
InChIInChI=1S/C44H79NO5/c1-7-10-21-29-40(4)38-43(46)49-35-26-19-15-13-17-24-32-42(48-37-28-34-45(5)6)33-25-18-14-16-20-27-36-50-44(47)39-41(30-22-11-8-2)31-23-12-9-3/h30,40-42H,2,7,9-10,12-21,23-29,31-39H2,1,3-6H3
InChIKeyYGJFZOYPCAJNGV-UHFFFAOYSA-N
MW702.12 g/mol
LogP11.72
Rot. Bonds36

About [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate

[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (PubChem CID 166667669) has the molecular formula C44H79NO5 and a molecular weight of 702.12 g/mol. Its IUPAC name is [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.

Molecular Properties

Compound Name[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
PubChem CID166667669
Molecular FormulaC44H79NO5
Molecular Weight702.12 g/mol
Exact Mass701.60
IUPAC Name[9-[3-(dimethylamino)propoxy]-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)OCCCN(C)C
InChIInChI=1S/C44H79NO5/c1-7-10-21-29-40(4)38-43(46)49-35-26-19-15-13-17-24-32-42(48-37-28-34-45(5)6)33-25-18-14-16-20-27-36-50-44(47)39-41(30-22-11-8-2)31-23-12-9-3/h30,40-42H,2,7,9-10,12-21,23-29,31-39H2,1,3-6H3
InChIKeyYGJFZOYPCAJNGV-UHFFFAOYSA-N
XLogP11.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.12
LogP ≤ 511.72
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-[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
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
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
[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
[11-[[ethyl(methyl)amino]methyl]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667961
[21-(3-methylheptanoyloxy)-11-(2-pyrrolidin-1-ylethyl)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667743
3-heptadecan-9-yloxy-N,N-dimethylpropan-1-amine
CID 140938522
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
butyl 3-methyldodecanoate
CID 88963101

Frequently Asked Questions

What is the IUPAC name of [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The IUPAC name of [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate (CID 166667669) is [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate.
What is the SMILES notation for [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The canonical SMILES for [9-[3-(dimethylamino)propoxy]-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)OCCCN(C)C.
What is the InChIKey of [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
The InChIKey is YGJFZOYPCAJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79NO5/c1-7-10-21-29-40(4)38-43(46)49-35-26-19-15-13-17-24-32-42(48-37-28-34-45(5)6)33-25-18-14-16-20-27-36-50-44(47)39-41(30-22-11-8-2)31-23-12-9-3/h30,40-42H,2,7,9-10,12-21,23-29,31-39H2,1,3-6H3.
What are the key properties of [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate?
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate has a molecular weight of 702.12 g/mol, XLogP of 11.72, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate is sourced from PubChem (CID 166667669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).