12-imidazol-1-yloctadecanoic acid

C21H38N2O2 — CID 53364399

IUPAC12-imidazol-1-yloctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H38N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25)
InChIKeyQYWCNWONADBXTA-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.38
Rot. Bonds17

About 12-imidazol-1-yloctadecanoic acid

12-imidazol-1-yloctadecanoic acid (PubChem CID 53364399) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 12-imidazol-1-yloctadecanoic acid.

Molecular Properties

Compound Name12-imidazol-1-yloctadecanoic acid
PubChem CID53364399
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name12-imidazol-1-yloctadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H38N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25)
InChIKeyQYWCNWONADBXTA-UHFFFAOYSA-N
XLogP6.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-imidazol-1-yloctadecanoic acid?
The IUPAC name of 12-imidazol-1-yloctadecanoic acid (CID 53364399) is 12-imidazol-1-yloctadecanoic acid.
What is the SMILES notation for 12-imidazol-1-yloctadecanoic acid?
The canonical SMILES for 12-imidazol-1-yloctadecanoic acid is CCCCCCC(CCCCCCCCCCC(=O)O)n1ccnc1.
What is the InChIKey of 12-imidazol-1-yloctadecanoic acid?
The InChIKey is QYWCNWONADBXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-2-3-4-11-14-20(23-18-17-22-19-23)15-12-9-7-5-6-8-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25).
What are the key properties of 12-imidazol-1-yloctadecanoic acid?
12-imidazol-1-yloctadecanoic acid has a molecular weight of 350.55 g/mol, XLogP of 6.38, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-imidazol-1-yloctadecanoic acid is sourced from PubChem (CID 53364399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).