1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol

C26H51NO2 — CID 134388037

IUPAC1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol
SMILESCCCCCC/C=C\CC(C)CCCCCCCCOC1CCN(CC(C)O)C1
InChIInChI=1S/C26H51NO2/c1-4-5-6-7-8-11-14-17-24(2)18-15-12-9-10-13-16-21-29-26-19-20-27(23-26)22-25(3)28/h11,14,24-26,28H,4-10,12-13,15-23H2,1-3H3/b14-11-
InChIKeyGNGMSRDWZONYAQ-KAMYIIQDSA-N
MW409.70 g/mol
LogP6.74
Rot. Bonds19

About 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol

1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol (PubChem CID 134388037) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol
PubChem CID134388037
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC Name1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol
SMILESCCCCCC/C=C\CC(C)CCCCCCCCOC1CCN(CC(C)O)C1
InChIInChI=1S/C26H51NO2/c1-4-5-6-7-8-11-14-17-24(2)18-15-12-9-10-13-16-21-29-26-19-20-27(23-26)22-25(3)28/h11,14,24-26,28H,4-10,12-13,15-23H2,1-3H3/b14-11-
InChIKeyGNGMSRDWZONYAQ-KAMYIIQDSA-N
XLogP6.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 56.74
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-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol (CID 134388037) is 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol is CCCCCC/C=C\CC(C)CCCCCCCCOC1CCN(CC(C)O)C1.
What is the InChIKey of 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol?
The InChIKey is GNGMSRDWZONYAQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C26H51NO2/c1-4-5-6-7-8-11-14-17-24(2)18-15-12-9-10-13-16-21-29-26-19-20-27(23-26)22-25(3)28/h11,14,24-26,28H,4-10,12-13,15-23H2,1-3H3/b14-11-.
What are the key properties of 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol?
1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol has a molecular weight of 409.70 g/mol, XLogP of 6.74, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-9-methyloctadec-11-enoxy]pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 134388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).