1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol

C25H46N2O2 — CID 630646

IUPAC1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(O)(c1ncc[nH]1)C1CCCO1
InChIInChI=1S/C25H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28,23-18-17-22-29-23)24-26-20-21-27-24/h20-21,23,28H,2-19,22H2,1H3,(H,26,27)
InChIKeyXXXQHKUHRXGXHZ-UHFFFAOYSA-N
MW406.66 g/mol
LogP7.04
Rot. Bonds18

About 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol

1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol (PubChem CID 630646) has the molecular formula C25H46N2O2 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol
PubChem CID630646
Molecular FormulaC25H46N2O2
Molecular Weight406.66 g/mol
Exact Mass406.36
IUPAC Name1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(O)(c1ncc[nH]1)C1CCCO1
InChIInChI=1S/C25H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28,23-18-17-22-29-23)24-26-20-21-27-24/h20-21,23,28H,2-19,22H2,1H3,(H,26,27)
InChIKeyXXXQHKUHRXGXHZ-UHFFFAOYSA-N
XLogP7.04
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol?
The IUPAC name of 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol (CID 630646) is 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol?
The canonical SMILES for 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol is CCCCCCCCCCCCCCCCCC(O)(c1ncc[nH]1)C1CCCO1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol?
The InChIKey is XXXQHKUHRXGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25(28,23-18-17-22-29-23)24-26-20-21-27-24/h20-21,23,28H,2-19,22H2,1H3,(H,26,27).
What are the key properties of 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol?
1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol has a molecular weight of 406.66 g/mol, XLogP of 7.04, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-1-(oxolan-2-yl)octadecan-1-ol is sourced from PubChem (CID 630646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).