ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate

C17H33NO2 — CID 155420354

IUPACethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
SMILESCC/C=C\CCCCCCCCNCCC(=O)OCC
InChIInChI=1S/C17H33NO2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20-4-2/h5-6,18H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyLOBRNEYMXRUAFR-WAYWQWQTSA-N
MW283.46 g/mol
LogP4.23
Rot. Bonds14

About ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate

ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate (PubChem CID 155420354) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
PubChem CID155420354
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Nameethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
SMILESCC/C=C\CCCCCCCCNCCC(=O)OCC
InChIInChI=1S/C17H33NO2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20-4-2/h5-6,18H,3-4,7-16H2,1-2H3/b6-5-
InChIKeyLOBRNEYMXRUAFR-WAYWQWQTSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.23
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

ethyl 3-(octylamino)propanoate
CID 46318537
non-6-enyl 8-(2-hydroxyethylamino)octanoate
CID 175464697
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate
CID 153431583
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
2-[[(Z)-octadec-9-enyl]amino]ethyl (Z)-octadec-9-enoate
CID 169290665
ethyl octadec-8-enoate
CID 71350628
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (Z)-icos-9-enoate
CID 72941815
2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 142587431
3-(3-octadec-9-enoyloxypropylamino)propyl octadec-9-enoate
CID 123167253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate (CID 155420354) is ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate is CC/C=C\CCCCCCCCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate?
The InChIKey is LOBRNEYMXRUAFR-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H33NO2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17(19)20-4-2/h5-6,18H,3-4,7-16H2,1-2H3/b6-5-.
What are the key properties of ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate?
ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate has a molecular weight of 283.46 g/mol, XLogP of 4.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate is sourced from PubChem (CID 155420354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).