[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C51H94N2O8 — CID 170917806

IUPAC[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCCN1CCCCC1
InChIInChI=1S/C51H94N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-29-35-48(54)59-44-47(46-61-51(56)52-38-34-41-53-39-30-28-31-40-53)45-60-49(55)36-37-50(57-42-32-26-14-11-8-5-2)58-43-33-27-15-12-9-6-3/h16-17,19-20,47,50H,4-15,18,21-46H2,1-3H3,(H,52,56)/b17-16-,20-19-
InChIKeyFRKDUMYJZCPZOD-LTXDKZCQSA-N
MW863.32 g/mol
LogP12.97
Rot. Bonds43

About [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170917806) has the molecular formula C51H94N2O8 and a molecular weight of 863.32 g/mol. Its IUPAC name is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170917806
Molecular FormulaC51H94N2O8
Molecular Weight863.32 g/mol
Exact Mass862.70
IUPAC Name[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCCN1CCCCC1
InChIInChI=1S/C51H94N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-29-35-48(54)59-44-47(46-61-51(56)52-38-34-41-53-39-30-28-31-40-53)45-60-49(55)36-37-50(57-42-32-26-14-11-8-5-2)58-43-33-27-15-12-9-6-3/h16-17,19-20,47,50H,4-15,18,21-46H2,1-3H3,(H,52,56)/b17-16-,20-19-
InChIKeyFRKDUMYJZCPZOD-LTXDKZCQSA-N
XLogP12.97
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.32
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 159628800
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591328
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170917806) is [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)NCCCN1CCCCC1.
What is the InChIKey of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is FRKDUMYJZCPZOD-LTXDKZCQSA-N. The full InChI is InChI=1S/C51H94N2O8/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-29-35-48(54)59-44-47(46-61-51(56)52-38-34-41-53-39-30-28-31-40-53)45-60-49(55)36-37-50(57-42-32-26-14-11-8-5-2)58-43-33-27-15-12-9-6-3/h16-17,19-20,47,50H,4-15,18,21-46H2,1-3H3,(H,52,56)/b17-16-,20-19-.
What are the key properties of [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 863.32 g/mol, XLogP of 12.97, 43 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170917806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).