1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol

C25H47NO2 — CID 68662689

IUPAC1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOCC(O)CN1CCCC1
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24-25(27)23-26-20-17-18-21-26/h6-7,9-10,25,27H,2-5,8,11-24H2,1H3
InChIKeyKSFNNZUSVBZJTJ-UHFFFAOYSA-N
MW393.66 g/mol
LogP6.27
Rot. Bonds19

About 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol

1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 68662689) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID68662689
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC Name1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCCCCC=CCC=CCCCCCCCCOCC(O)CN1CCCC1
InChIInChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24-25(27)23-26-20-17-18-21-26/h6-7,9-10,25,27H,2-5,8,11-24H2,1H3
InChIKeyKSFNNZUSVBZJTJ-UHFFFAOYSA-N
XLogP6.27
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 56.27
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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Frequently Asked Questions

What is the IUPAC name of 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol (CID 68662689) is 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol is CCCCCC=CCC=CCCCCCCCCOCC(O)CN1CCCC1.
What is the InChIKey of 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is KSFNNZUSVBZJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-28-24-25(27)23-26-20-17-18-21-26/h6-7,9-10,25,27H,2-5,8,11-24H2,1H3.
What are the key properties of 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol?
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 393.66 g/mol, XLogP of 6.27, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 68662689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).