2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole

C27H48N2O2 — CID 59202749

IUPAC2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCOC
InChIInChI=1S/C27H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-23-21-28-27(29)26-31-25-20-19-24-30-2/h7-8,10-11,21,23H,3-6,9,12-20,22,24-26H2,1-2H3/b8-7-,11-10-
InChIKeyQXSXAMLWXKEADA-NQLNTKRDSA-N
MW432.69 g/mol
LogP7.64
Rot. Bonds22

About 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole

2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole (PubChem CID 59202749) has the molecular formula C27H48N2O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole.

Molecular Properties

Compound Name2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole
PubChem CID59202749
Molecular FormulaC27H48N2O2
Molecular Weight432.69 g/mol
Exact Mass432.37
IUPAC Name2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCOC
InChIInChI=1S/C27H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-23-21-28-27(29)26-31-25-20-19-24-30-2/h7-8,10-11,21,23H,3-6,9,12-20,22,24-26H2,1-2H3/b8-7-,11-10-
InChIKeyQXSXAMLWXKEADA-NQLNTKRDSA-N
XLogP7.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecyl-2-(methoxymethyl)imidazole
CID 102458627
2-methyl-1-octadec-9-enylimidazole
CID 54514402
1-dodecyl-2-ethylimidazole;hydrobromide
CID 175123705
1-dodecyl-2-ethylimidazole;hydrochloride
CID 70439493
(Z)-22-methoxydocos-9-ene
CID 139489496
ethane;2-ethyl-1-(2-methoxyethyl)imidazole
CID 164585283
2-ethyl-1-[6-(2-ethylimidazol-1-yl)hexyl]imidazole
CID 132598751
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
N-(3-methoxypropyl)-1-octylimidazol-2-amine
CID 106578886
[1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]imidazol-2-yl]methanamine
CID 104565415
methyl-[[2-[(E)-octadec-7-enyl]imidazol-1-yl]methyl]azanium
CID 102430025
2-(chloromethyl)-1-pentylimidazole;hydrochloride
CID 22938760

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole?
The IUPAC name of 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole (CID 59202749) is 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole.
What is the SMILES notation for 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole?
The canonical SMILES for 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole is CCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCOC.
What is the InChIKey of 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole?
The InChIKey is QXSXAMLWXKEADA-NQLNTKRDSA-N. The full InChI is InChI=1S/C27H48N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-23-21-28-27(29)26-31-25-20-19-24-30-2/h7-8,10-11,21,23H,3-6,9,12-20,22,24-26H2,1-2H3/b8-7-,11-10-.
What are the key properties of 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole?
2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole has a molecular weight of 432.69 g/mol, XLogP of 7.64, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutoxymethyl)-1-[(9Z,12Z)-octadeca-9,12-dienyl]imidazole is sourced from PubChem (CID 59202749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).