[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C58H102N2O8 — CID 146664153

IUPAC[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)C(C)(C)C(CCCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C58H102N2O8/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-38-43-54(61)65-49-52(50-66-55(62)44-39-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2)51-67-56(63)58(4,5)53(42-37-14-11-8-3)68-57(64)59-45-48-60-46-40-41-47-60/h17-20,23-26,52-53H,6-16,21-22,27-51H2,1-5H3,(H,59,64)/b19-17-,20-18-,25-23-,26-24-
InChIKeyGVTMRSKNNUYCGT-XHFJISOBSA-N
MW955.46 g/mol
LogP15.05
Rot. Bonds45

About [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 146664153) has the molecular formula C58H102N2O8 and a molecular weight of 955.46 g/mol. Its IUPAC name is [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID146664153
Molecular FormulaC58H102N2O8
Molecular Weight955.46 g/mol
Exact Mass954.76
IUPAC Name[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)C(C)(C)C(CCCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C58H102N2O8/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-38-43-54(61)65-49-52(50-66-55(62)44-39-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2)51-67-56(63)58(4,5)53(42-37-14-11-8-3)68-57(64)59-45-48-60-46-40-41-47-60/h17-20,23-26,52-53H,6-16,21-22,27-51H2,1-5H3,(H,59,64)/b19-17-,20-18-,25-23-,26-24-
InChIKeyGVTMRSKNNUYCGT-XHFJISOBSA-N
XLogP15.05
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.46
LogP ≤ 515.05
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

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
[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-[[3-[4-[ethyl(methyl)amino]butanoyloxy]-2,2-dimethylundecanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 165008100
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
CID 176710466
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810

Frequently Asked Questions

What is the IUPAC name of [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 146664153) is [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)C(C)(C)C(CCCCCC)OC(=O)NCCN1CCCC1.
What is the InChIKey of [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GVTMRSKNNUYCGT-XHFJISOBSA-N. The full InChI is InChI=1S/C58H102N2O8/c1-6-9-12-15-17-19-21-23-25-27-29-31-33-35-38-43-54(61)65-49-52(50-66-55(62)44-39-36-34-32-30-28-26-24-22-20-18-16-13-10-7-2)51-67-56(63)58(4,5)53(42-37-14-11-8-3)68-57(64)59-45-48-60-46-40-41-47-60/h17-20,23-26,52-53H,6-16,21-22,27-51H2,1-5H3,(H,59,64)/b19-17-,20-18-,25-23-,26-24-.
What are the key properties of [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 955.46 g/mol, XLogP of 15.05, 45 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 146664153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).