3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate

C44H81NO2 — CID 135204290

IUPAC3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCN(C)C
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-44(46)47-41-37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyXIQOAGMONKECGJ-KWXKLSQISA-N
MW656.14 g/mol
LogP13.89
Rot. Bonds36

About 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate

3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate (PubChem CID 135204290) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate
PubChem CID135204290
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCN(C)C
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-44(46)47-41-37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyXIQOAGMONKECGJ-KWXKLSQISA-N
XLogP13.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.89
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate?
The IUPAC name of 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate (CID 135204290) is 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate.
What is the SMILES notation for 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate?
The canonical SMILES for 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate?
The InChIKey is XIQOAGMONKECGJ-KWXKLSQISA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-43(42-44(46)47-41-37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate?
3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate has a molecular weight of 656.14 g/mol, XLogP of 13.89, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (12Z,15Z)-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dienoate is sourced from PubChem (CID 135204290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).