[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C50H92N2O7 — CID 170918323

IUPAC[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C50H92N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(54)57-44-47(46-59-50(56)36-33-37-51-38-40-52(41-39-51)42-43-53)45-58-49(55)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47,53H,3-16,21-46H2,1-2H3/b19-17-,20-18-
InChIKeyBSPJIXBQNXFNBT-CLFAGFIQSA-N
MW833.29 g/mol
LogP11.70
Rot. Bonds42

About [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 170918323) has the molecular formula C50H92N2O7 and a molecular weight of 833.29 g/mol. Its IUPAC name is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID170918323
Molecular FormulaC50H92N2O7
Molecular Weight833.29 g/mol
Exact Mass832.69
IUPAC Name[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCN1CCN(CCO)CC1
InChIInChI=1S/C50H92N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(54)57-44-47(46-59-50(56)36-33-37-51-38-40-52(41-39-51)42-43-53)45-58-49(55)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47,53H,3-16,21-46H2,1-2H3/b19-17-,20-18-
InChIKeyBSPJIXBQNXFNBT-CLFAGFIQSA-N
XLogP11.70
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.29
LogP ≤ 511.70
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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
[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170917121
[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 176968823
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
CID 176711103
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146280093
1-[4-(2-hydroxyethyl)piperazin-1-yl]octadec-9-en-2-one
CID 153325955
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
2-methylpropyl (E)-octadec-10-enoate
CID 21291237

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 170918323) is [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCN1CCN(CCO)CC1.
What is the InChIKey of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is BSPJIXBQNXFNBT-CLFAGFIQSA-N. The full InChI is InChI=1S/C50H92N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-48(54)57-44-47(46-59-50(56)36-33-37-51-38-40-52(41-39-51)42-43-53)45-58-49(55)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47,53H,3-16,21-46H2,1-2H3/b19-17-,20-18-.
What are the key properties of [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 833.29 g/mol, XLogP of 11.70, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 170918323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).