[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C42H78N2O6 — CID 15886895

IUPAC[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)48-37-39(38-49-42(47)44-36-35-43)50-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,43H2,1-2H3,(H,44,47)/b19-17-,20-18-
InChIKeySJGBAHDJAYRHJQ-CLFAGFIQSA-N
MW707.09 g/mol
LogP11.20
Rot. Bonds37

About [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 15886895) has the molecular formula C42H78N2O6 and a molecular weight of 707.09 g/mol. Its IUPAC name is [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID15886895
Molecular FormulaC42H78N2O6
Molecular Weight707.09 g/mol
Exact Mass706.59
IUPAC Name[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H78N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)48-37-39(38-49-42(47)44-36-35-43)50-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,43H2,1-2H3,(H,44,47)/b19-17-,20-18-
InChIKeySJGBAHDJAYRHJQ-CLFAGFIQSA-N
XLogP11.20
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 511.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 15886895) is [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)NCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is SJGBAHDJAYRHJQ-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H78N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(45)48-37-39(38-49-42(47)44-36-35-43)50-41(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,43H2,1-2H3,(H,44,47)/b19-17-,20-18-.
What are the key properties of [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 707.09 g/mol, XLogP of 11.20, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethylcarbamoyloxy)-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 15886895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).