2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C34H61NO4 — CID 142587431

IUPAC2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C34H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(37)39-32-30-35-29-31-38-33(36)27-25-23-21-19-12-10-8-6-4-2/h6,8,11,13,15-16,35H,3-5,7,9-10,12,14,17-32H2,1-2H3/b8-6-,13-11-,16-15-
InChIKeyPJJGYXHCQNREDV-OJXOJXMPSA-N
MW547.87 g/mol
LogP9.17
Rot. Bonds29

About 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 142587431) has the molecular formula C34H61NO4 and a molecular weight of 547.87 g/mol. Its IUPAC name is 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID142587431
Molecular FormulaC34H61NO4
Molecular Weight547.87 g/mol
Exact Mass547.46
IUPAC Name2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C34H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(37)39-32-30-35-29-31-38-33(36)27-25-23-21-19-12-10-8-6-4-2/h6,8,11,13,15-16,35H,3-5,7,9-10,12,14,17-32H2,1-2H3/b8-6-,13-11-,16-15-
InChIKeyPJJGYXHCQNREDV-OJXOJXMPSA-N
XLogP9.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
2-(hexadecanoylamino)ethyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 139440442
propyl icosa-8,11,14-trienoate
CID 54202296
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 142587431) is 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PJJGYXHCQNREDV-OJXOJXMPSA-N. The full InChI is InChI=1S/C34H61NO4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-34(37)39-32-30-35-29-31-38-33(36)27-25-23-21-19-12-10-8-6-4-2/h6,8,11,13,15-16,35H,3-5,7,9-10,12,14,17-32H2,1-2H3/b8-6-,13-11-,16-15-.
What are the key properties of 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 547.87 g/mol, XLogP of 9.17, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-dodec-9-enoyl]oxyethylamino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 142587431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).