10-imidazol-1-yloctadecanoic acid

C21H38N2O2 — CID 86691655

IUPAC10-imidazol-1-yloctadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-8-11-14-20(23-18-17-22-19-23)15-12-9-6-7-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25)
InChIKeyIPTGJSBBHWWDSH-UHFFFAOYSA-N
MW350.55 g/mol
LogP6.38
Rot. Bonds17

About 10-imidazol-1-yloctadecanoic acid

10-imidazol-1-yloctadecanoic acid (PubChem CID 86691655) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 10-imidazol-1-yloctadecanoic acid.

Molecular Properties

Compound Name10-imidazol-1-yloctadecanoic acid
PubChem CID86691655
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name10-imidazol-1-yloctadecanoic acid
SMILESCCCCCCCCC(CCCCCCCCC(=O)O)n1ccnc1
InChIInChI=1S/C21H38N2O2/c1-2-3-4-5-8-11-14-20(23-18-17-22-19-23)15-12-9-6-7-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25)
InChIKeyIPTGJSBBHWWDSH-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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Related Compounds

1-docosan-5-ylimidazole
CID 135305816
1-octadecan-4-ylimidazole
CID 174516132
3-imidazol-1-yldodecan-1-ol
CID 174685778
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-imidazol-1-yltridecanoic acid
CID 69479791
bis(dodecanoic acid);pyrazine
CID 139195059
7-imidazol-1-yl-1-thiophen-2-yldecan-1-one
CID 23365334
formic acid;1-octan-2-ylimidazole
CID 175596795
7-methyloctanoic acid;nonanoic acid
CID 159973040
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934

Frequently Asked Questions

What is the IUPAC name of 10-imidazol-1-yloctadecanoic acid?
The IUPAC name of 10-imidazol-1-yloctadecanoic acid (CID 86691655) is 10-imidazol-1-yloctadecanoic acid.
What is the SMILES notation for 10-imidazol-1-yloctadecanoic acid?
The canonical SMILES for 10-imidazol-1-yloctadecanoic acid is CCCCCCCCC(CCCCCCCCC(=O)O)n1ccnc1.
What is the InChIKey of 10-imidazol-1-yloctadecanoic acid?
The InChIKey is IPTGJSBBHWWDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-2-3-4-5-8-11-14-20(23-18-17-22-19-23)15-12-9-6-7-10-13-16-21(24)25/h17-20H,2-16H2,1H3,(H,24,25).
What are the key properties of 10-imidazol-1-yloctadecanoic acid?
10-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 10-imidazol-1-yloctadecanoic acid is sourced from PubChem (CID 86691655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).