[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate

C46H84N2O6 — CID 54293768

IUPAC[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C46H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)52-41-43(54-46(51)47-37-40-48-38-33-34-39-48)42-53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51)
InChIKeyRZIPWSXMYZGWAR-UHFFFAOYSA-N
MW761.19 g/mol
LogP12.34
Rot. Bonds38

About [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate

[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate (PubChem CID 54293768) has the molecular formula C46H84N2O6 and a molecular weight of 761.19 g/mol. Its IUPAC name is [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
PubChem CID54293768
Molecular FormulaC46H84N2O6
Molecular Weight761.19 g/mol
Exact Mass760.63
IUPAC Name[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCCC1
InChIInChI=1S/C46H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)52-41-43(54-46(51)47-37-40-48-38-33-34-39-48)42-53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51)
InChIKeyRZIPWSXMYZGWAR-UHFFFAOYSA-N
XLogP12.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.19
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
[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-[2-hydroxyethyl(methyl)amino]ethylcarbamoyloxy]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 86751865
[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-bis[[(Z)-henicos-11-enoyl]oxy]propyl (Z)-docos-13-enoate
CID 165271613
[(2R)-2-octanoyloxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 101128091
[3-[(Z)-heptadec-7-enoyl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 138234661
[2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-tetracos-13-enoate
CID 165216151
[(2R)-3-hexadecanoyloxy-2-[(E)-octadec-11-enoyl]oxypropyl] henicosanoate
CID 134743749
(2-icosanoyloxy-3-nonadecanoyloxypropyl) (Z)-octacos-17-enoate
CID 165310157
[3-[(Z)-hexadec-7-enoyl]oxy-2-octadecanoyloxypropyl] henicosanoate
CID 138224843

Frequently Asked Questions

What is the IUPAC name of [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate?
The IUPAC name of [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate (CID 54293768) is [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate.
What is the SMILES notation for [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate?
The canonical SMILES for [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCCC1.
What is the InChIKey of [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate?
The InChIKey is RZIPWSXMYZGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)52-41-43(54-46(51)47-37-40-48-38-33-34-39-48)42-53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51).
What are the key properties of [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate?
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate has a molecular weight of 761.19 g/mol, XLogP of 12.34, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate is sourced from PubChem (CID 54293768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).