1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate

C51H89NO7 — CID 166667906

IUPAC1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OC(=O)CCCN1CCOCC1
InChIInChI=1S/C51H89NO7/c1-5-8-21-29-46(4)37-42-57-49(53)34-26-19-15-11-13-17-24-32-48(59-51(55)36-28-39-52-40-44-56-45-41-52)33-25-18-14-12-16-20-27-35-50(54)58-43-38-47(30-22-9-6-2)31-23-10-7-3/h30,46-48H,2,5,7-8,10-21,23-29,31-45H2,1,3-4H3
InChIKeyJYHOTGJCMMIOBA-UHFFFAOYSA-N
MW828.27 g/mol
LogP12.96
Rot. Bonds40

About 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate

1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate (PubChem CID 166667906) has the molecular formula C51H89NO7 and a molecular weight of 828.27 g/mol. Its IUPAC name is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate.

Molecular Properties

Compound Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
PubChem CID166667906
Molecular FormulaC51H89NO7
Molecular Weight828.27 g/mol
Exact Mass827.66
IUPAC Name1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate
SMILESC=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OC(=O)CCCN1CCOCC1
InChIInChI=1S/C51H89NO7/c1-5-8-21-29-46(4)37-42-57-49(53)34-26-19-15-11-13-17-24-32-48(59-51(55)36-28-39-52-40-44-56-45-41-52)33-25-18-14-12-16-20-27-35-50(54)58-43-38-47(30-22-9-6-2)31-23-10-7-3/h30,46-48H,2,5,7-8,10-21,23-29,31-45H2,1,3-4H3
InChIKeyJYHOTGJCMMIOBA-UHFFFAOYSA-N
XLogP12.96
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.27
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate
CID 166667700
[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-[9-methyl-13-[2-[11-(4-morpholin-4-ylbutoxy)-19-oxo-19-(3-pentyloctoxy)nonadecanoyl]oxyethyl]-3-pentyloctadecyl] 19-O-(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutoxy)nonadecanedioate
CID 139372313
2-morpholin-4-ylethyl octanoate
CID 23118480
bis(3-methyltetradecyl) hexanedioate
CID 177339640
[17-(3-methyloctanoyloxy)-9-[(4-methylpiperazin-1-yl)methyl]heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667844
6-(2-methoxyethyl)undecane;3-pentyloctyl 9-(3-morpholin-4-ylpropyl)-17-oxoheptadecanoate
CID 144641511
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
2-(3-morpholin-4-ylpropanoyloxy)dodecyl 2-hexyldecanoate
CID 169320496
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[[2-[ethyl(methyl)amino]acetyl]amino]henicosanedioate
CID 166667959
[9-[3-(dimethylamino)propoxy]-17-(3-methyloctanoyloxy)heptadecyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667669

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate?
The IUPAC name of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate (CID 166667906) is 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate.
What is the SMILES notation for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate?
The canonical SMILES for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate is C=C=C=C=CC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(C)CCCCC)OC(=O)CCCN1CCOCC1.
What is the InChIKey of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate?
The InChIKey is JYHOTGJCMMIOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H89NO7/c1-5-8-21-29-46(4)37-42-57-49(53)34-26-19-15-11-13-17-24-32-48(59-51(55)36-28-39-52-40-44-56-45-41-52)33-25-18-14-12-16-20-27-35-50(54)58-43-38-47(30-22-9-6-2)31-23-10-7-3/h30,46-48H,2,5,7-8,10-21,23-29,31-45H2,1,3-4H3.
What are the key properties of 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate?
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate has a molecular weight of 828.27 g/mol, XLogP of 12.96, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-(4-morpholin-4-ylbutanoyloxy)henicosanedioate is sourced from PubChem (CID 166667906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).