2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate

C40H76N2O3 — CID 6432937

IUPAC2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)/b19-17-,20-18-
InChIKeyILHHSNJWQFFKQW-CLFAGFIQSA-N
MW633.06 g/mol
LogP11.31
Rot. Bonds36

About 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate

2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate (PubChem CID 6432937) has the molecular formula C40H76N2O3 and a molecular weight of 633.06 g/mol. Its IUPAC name is 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate
PubChem CID6432937
Molecular FormulaC40H76N2O3
Molecular Weight633.06 g/mol
Exact Mass632.59
IUPAC Name2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)/b19-17-,20-18-
InChIKeyILHHSNJWQFFKQW-CLFAGFIQSA-N
XLogP11.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[[2-(butylamino)-2-oxoacetyl]amino]tridec-8-enoate
CID 66556109
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
CID 155549500
N,O-dioleoylethanolamine
CID 71768174
[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
CID 71458950
2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
CID 162646490
(Z)-N-(2-morpholin-4-ylethyl)octadec-9-enamide
CID 169211001
(Z,Z)-(Dimethyl)(3-((1-oxo-9,12-octadecadienyl)amino)propyl)(2-oxo-2-(tetradecyloxy)ethyl)ammonium chloride
CID 20836270
N-((Z)-hexadec-9-enoyl)glycine methyl ester (Z9-C16:1-NAGME)
CID 156581864
9-Octadecenamide, N-[2-[(2-hydroxyethyl)amino]ethyl]-, (9Z)-, acetate (1:1)
CID 6437526
O-oleoylanandamide
CID 71768152
methyl (Z)-12-[(2-aminoacetyl)amino]octadec-9-enoate
CID 14655913
methyl (Z)-12-[[(2S)-2-aminopropanoyl]amino]octadec-9-enoate
CID 14655915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate (CID 6432937) is 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate?
The InChIKey is ILHHSNJWQFFKQW-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H76N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(43)42-36-35-41-37-38-45-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41H,3-16,21-38H2,1-2H3,(H,42,43)/b19-17-,20-18-.
What are the key properties of 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate?
2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate has a molecular weight of 633.06 g/mol, XLogP of 11.31, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6432937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).