(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol

C21H34N2O — CID 71031549

IUPAC(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(O)n1ccnc1
InChIInChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-19-18-22-20-23/h6-7,9-10,12-13,18-21,24H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
InChIKeyZGLSESCYTDYREP-QNEBEIHSSA-N
MW330.52 g/mol
LogP5.96
Rot. Bonds14

About (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol

(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol (PubChem CID 71031549) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol.

Molecular Properties

Compound Name(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol
PubChem CID71031549
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCC(O)n1ccnc1
InChIInChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-19-18-22-20-23/h6-7,9-10,12-13,18-21,24H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
InChIKeyZGLSESCYTDYREP-QNEBEIHSSA-N
XLogP5.96
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.52
LogP ≤ 55.96
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 (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol?
The IUPAC name of (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol (CID 71031549) is (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol.
What is the SMILES notation for (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol?
The canonical SMILES for (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol is CCCCC/C=C\C/C=C\C/C=C\CCCCC(O)n1ccnc1.
What is the InChIKey of (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol?
The InChIKey is ZGLSESCYTDYREP-QNEBEIHSSA-N. The full InChI is InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-19-18-22-20-23/h6-7,9-10,12-13,18-21,24H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-.
What are the key properties of (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol?
(6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol has a molecular weight of 330.52 g/mol, XLogP of 5.96, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,12Z)-1-imidazol-1-yloctadeca-6,9,12-trien-1-ol is sourced from PubChem (CID 71031549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).