1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol

C21H40N2O — CID 101328122

IUPAC1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
SMILESCCCCCC/C=C/CCCCCCCCC1=NCCN1C(C)O
InChIInChI=1S/C21H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21)20(2)24/h8-9,20,24H,3-7,10-19H2,1-2H3/b9-8+
InChIKeyZPZAFWRMLRQBTL-CMDGGOBGSA-N
MW336.56 g/mol
LogP5.69
Rot. Bonds15

About 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol

1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol (PubChem CID 101328122) has the molecular formula C21H40N2O and a molecular weight of 336.56 g/mol. Its IUPAC name is 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol.

Molecular Properties

Compound Name1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
PubChem CID101328122
Molecular FormulaC21H40N2O
Molecular Weight336.56 g/mol
Exact Mass336.31
IUPAC Name1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol
SMILESCCCCCC/C=C/CCCCCCCCC1=NCCN1C(C)O
InChIInChI=1S/C21H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21)20(2)24/h8-9,20,24H,3-7,10-19H2,1-2H3/b9-8+
InChIKeyZPZAFWRMLRQBTL-CMDGGOBGSA-N
XLogP5.69
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.69
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-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The IUPAC name of 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol (CID 101328122) is 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol.
What is the SMILES notation for 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The canonical SMILES for 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol is CCCCCC/C=C/CCCCCCCCC1=NCCN1C(C)O.
What is the InChIKey of 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
The InChIKey is ZPZAFWRMLRQBTL-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-22-18-19-23(21)20(2)24/h8-9,20,24H,3-7,10-19H2,1-2H3/b9-8+.
What are the key properties of 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol?
1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol has a molecular weight of 336.56 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-hexadec-9-enyl]-4,5-dihydroimidazol-1-yl]ethanol is sourced from PubChem (CID 101328122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).