1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol

C24H47NO2 — CID 6436959

IUPAC1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol
SMILESCCCCCC/C=C/CC/C=C/CCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h9-10,13-14,23-24,26-27H,4-8,11-12,15-22H2,1-3H3/b10-9+,14-13+
InChIKeyILWGQRCFIKROEO-LBSPPQMYSA-N
MW381.65 g/mol
LogP5.86
Rot. Bonds19

About 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol

1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol (PubChem CID 6436959) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol
PubChem CID6436959
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol
SMILESCCCCCC/C=C/CC/C=C/CCCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h9-10,13-14,23-24,26-27H,4-8,11-12,15-22H2,1-3H3/b10-9+,14-13+
InChIKeyILWGQRCFIKROEO-LBSPPQMYSA-N
XLogP5.86
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
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 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol?
The IUPAC name of 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol (CID 6436959) is 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol.
What is the SMILES notation for 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol?
The canonical SMILES for 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol is CCCCCC/C=C/CC/C=C/CCCCCCN(CC(C)O)CC(C)O.
What is the InChIKey of 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol?
The InChIKey is ILWGQRCFIKROEO-LBSPPQMYSA-N. The full InChI is InChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(21-23(2)26)22-24(3)27/h9-10,13-14,23-24,26-27H,4-8,11-12,15-22H2,1-3H3/b10-9+,14-13+.
What are the key properties of 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol?
1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol has a molecular weight of 381.65 g/mol, XLogP of 5.86, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxypropyl-[(7E,11E)-octadeca-7,11-dienyl]amino]propan-2-ol is sourced from PubChem (CID 6436959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).