2-imidazol-1-yltridecanoic acid

C16H28N2O2 — CID 69479791

IUPAC2-imidazol-1-yltridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)n1ccnc1
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-15(16(19)20)18-13-12-17-14-18/h12-15H,2-11H2,1H3,(H,19,20)
InChIKeyXSJNFYZOGYGMCK-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.43
Rot. Bonds12

About 2-imidazol-1-yltridecanoic acid

2-imidazol-1-yltridecanoic acid (PubChem CID 69479791) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-imidazol-1-yltridecanoic acid.

Molecular Properties

Compound Name2-imidazol-1-yltridecanoic acid
PubChem CID69479791
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-imidazol-1-yltridecanoic acid
SMILESCCCCCCCCCCCC(C(=O)O)n1ccnc1
InChIInChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-15(16(19)20)18-13-12-17-14-18/h12-15H,2-11H2,1H3,(H,19,20)
InChIKeyXSJNFYZOGYGMCK-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.43
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

2-imidazol-1-yl-1-phenyldecan-1-one
CID 71385679
2-imidazol-1-yl-1-phenyltetradecan-1-one
CID 71365660
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
10-imidazol-1-yloctadecanoic acid
CID 86691655
1-docosan-5-ylimidazole
CID 135305816
formic acid;1-octan-2-ylimidazole
CID 175596795
1-octadecan-4-ylimidazole
CID 174516132
3-imidazol-1-yldodecan-1-ol
CID 174685778
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
benzyl 2-imidazol-1-ylhexanoate
CID 86740497
fluoromethane;1-heptan-2-ylimidazole
CID 174715360
2-(triazol-1-yl)heptanoic acid
CID 69479443

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yltridecanoic acid?
The IUPAC name of 2-imidazol-1-yltridecanoic acid (CID 69479791) is 2-imidazol-1-yltridecanoic acid.
What is the SMILES notation for 2-imidazol-1-yltridecanoic acid?
The canonical SMILES for 2-imidazol-1-yltridecanoic acid is CCCCCCCCCCCC(C(=O)O)n1ccnc1.
What is the InChIKey of 2-imidazol-1-yltridecanoic acid?
The InChIKey is XSJNFYZOGYGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-2-3-4-5-6-7-8-9-10-11-15(16(19)20)18-13-12-17-14-18/h12-15H,2-11H2,1H3,(H,19,20).
What are the key properties of 2-imidazol-1-yltridecanoic acid?
2-imidazol-1-yltridecanoic acid has a molecular weight of 280.41 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yltridecanoic acid is sourced from PubChem (CID 69479791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).