2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol

C24H46N2O — CID 5354709

IUPAC2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1CCO
InChIInChI=1S/C24H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-24(2,3)22-26(23)20-21-27/h11-12,27H,4-10,13-22H2,1-3H3/b12-11+
InChIKeySSKYOXIHQFQZRW-VAWYXSNFSA-N
MW378.65 g/mol
LogP6.51
Rot. Bonds17

About 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol

2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol (PubChem CID 5354709) has the molecular formula C24H46N2O and a molecular weight of 378.65 g/mol. Its IUPAC name is 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol
PubChem CID5354709
Molecular FormulaC24H46N2O
Molecular Weight378.65 g/mol
Exact Mass378.36
IUPAC Name2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1CCO
InChIInChI=1S/C24H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-24(2,3)22-26(23)20-21-27/h11-12,27H,4-10,13-22H2,1-3H3/b12-11+
InChIKeySSKYOXIHQFQZRW-VAWYXSNFSA-N
XLogP6.51
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 56.51
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 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol?
The IUPAC name of 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol (CID 5354709) is 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol?
The canonical SMILES for 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol is CCCCCCCC/C=C/CCCCCCCC1=NC(C)(C)CN1CCO.
What is the InChIKey of 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol?
The InChIKey is SSKYOXIHQFQZRW-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H46N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-25-24(2,3)22-26(23)20-21-27/h11-12,27H,4-10,13-22H2,1-3H3/b12-11+.
What are the key properties of 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol?
2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol has a molecular weight of 378.65 g/mol, XLogP of 6.51, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-heptadec-8-enyl]-5,5-dimethyl-4H-imidazol-3-yl]ethanol is sourced from PubChem (CID 5354709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).