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

C27H48N2O — CID 59753242

IUPAC1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCC
InChIInChI=1S/C27H48N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-24-22-28-27(29)26-30-25-21-6-4-2/h9-10,12-13,22,24H,3-8,11,14-21,23,25-26H2,1-2H3/b10-9-,13-12-
InChIKeyJJHCWTZGQZFHRT-UTJQPWESSA-N
MW416.69 g/mol
LogP8.40
Rot. Bonds21

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

1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole (PubChem CID 59753242) has the molecular formula C27H48N2O and a molecular weight of 416.69 g/mol. Its IUPAC name is 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole.

Molecular Properties

Compound Name1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole
PubChem CID59753242
Molecular FormulaC27H48N2O
Molecular Weight416.69 g/mol
Exact Mass416.38
IUPAC Name1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole
SMILESCCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCC
InChIInChI=1S/C27H48N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-24-22-28-27(29)26-30-25-21-6-4-2/h9-10,12-13,22,24H,3-8,11,14-21,23,25-26H2,1-2H3/b10-9-,13-12-
InChIKeyJJHCWTZGQZFHRT-UTJQPWESSA-N
XLogP8.40
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 58.40
H-Bond Donors ≤ 50
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-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole?
The IUPAC name of 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole (CID 59753242) is 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole.
What is the SMILES notation for 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole?
The canonical SMILES for 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole is CCCCC/C=C\C/C=C\CCCCCCCCn1ccnc1COCCCCC.
What is the InChIKey of 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole?
The InChIKey is JJHCWTZGQZFHRT-UTJQPWESSA-N. The full InChI is InChI=1S/C27H48N2O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-24-22-28-27(29)26-30-25-21-6-4-2/h9-10,12-13,22,24H,3-8,11,14-21,23,25-26H2,1-2H3/b10-9-,13-12-.
What are the key properties of 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole?
1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole has a molecular weight of 416.69 g/mol, XLogP of 8.40, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z,12Z)-octadeca-9,12-dienyl]-2-(pentoxymethyl)imidazole is sourced from PubChem (CID 59753242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).