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

C38H73NO2 — CID 169290665

IUPAC2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-37-41-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyBRJJCBWTBPUSFV-CLFAGFIQSA-N
MW576.01 g/mol
LogP12.19
Rot. Bonds34

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

2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 169290665) has the molecular formula C38H73NO2 and a molecular weight of 576.01 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID169290665
Molecular FormulaC38H73NO2
Molecular Weight576.01 g/mol
Exact Mass575.56
IUPAC Name2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-37-41-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyBRJJCBWTBPUSFV-CLFAGFIQSA-N
XLogP12.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253
2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142587431
2-(octadec-9-enylamino)ethyl 2-aminoacetate
CID 90761148
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
[(Z)-non-2-enyl] 8-[[(8Z,11Z)-octadeca-8,11-dienyl]amino]octanoate
CID 118084777
tetracosyl (Z)-icos-11-enoate
CID 72710761
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate (CID 169290665) is 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is BRJJCBWTBPUSFV-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H73NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-36-37-41-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-37H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate?
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 576.01 g/mol, XLogP of 12.19, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 169290665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).