[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C51H90N2O8 — CID 172948333

IUPAC[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C51H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(56)59-45-51(44-55,47-61-50(58)36-33-37-52-38-40-53(41-39-52)42-43-54)46-60-49(57)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,54-55H,3-10,15-16,21-47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyXJQUXBXZXZPQFY-MAZCIEHSSA-N
MW859.29 g/mol
LogP10.61
Rot. Bonds41

About [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 172948333) has the molecular formula C51H90N2O8 and a molecular weight of 859.29 g/mol. Its IUPAC name is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID172948333
Molecular FormulaC51H90N2O8
Molecular Weight859.29 g/mol
Exact Mass858.67
IUPAC Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C51H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(56)59-45-51(44-55,47-61-50(58)36-33-37-52-38-40-53(41-39-52)42-43-54)46-60-49(57)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,54-55H,3-10,15-16,21-47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyXJQUXBXZXZPQFY-MAZCIEHSSA-N
XLogP10.61
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.29
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-2-(octadec-9-enoyloxymethyl)-3-propanoyloxypropyl] octadec-9-enoate
CID 54492995
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
[2-ethyl-2-(octadeca-9,12-dienoyloxymethyl)hexyl] octadeca-9,12-dienoate
CID 154338142
[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 172948371
[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
CID 170917033
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (Z)-octadec-9-enoate;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 88748414

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 172948333) is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCN1CCN(CCO)CC1.
What is the InChIKey of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XJQUXBXZXZPQFY-MAZCIEHSSA-N. The full InChI is InChI=1S/C51H90N2O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(56)59-45-51(44-55,47-61-50(58)36-33-37-52-38-40-53(41-39-52)42-43-54)46-60-49(57)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,54-55H,3-10,15-16,21-47H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 859.29 g/mol, XLogP of 10.61, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 172948333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).