8-imidazol-1-yloct-6-ynoic acid

C11H14N2O2 — CID 12870466

IUPAC8-imidazol-1-yloct-6-ynoic acid
SMILESO=C(O)CCCCC#CCn1ccnc1
InChIInChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-2,4,6,8H2,(H,14,15)
InChIKeyBKUFHQROOSWXOB-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.53
Rot. Bonds5

About 8-imidazol-1-yloct-6-ynoic acid

8-imidazol-1-yloct-6-ynoic acid (PubChem CID 12870466) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 8-imidazol-1-yloct-6-ynoic acid.

Molecular Properties

Compound Name8-imidazol-1-yloct-6-ynoic acid
PubChem CID12870466
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name8-imidazol-1-yloct-6-ynoic acid
SMILESO=C(O)CCCCC#CCn1ccnc1
InChIInChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-2,4,6,8H2,(H,14,15)
InChIKeyBKUFHQROOSWXOB-UHFFFAOYSA-N
XLogP1.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-imidazol-1-yloct-6-ynoic acid?
The IUPAC name of 8-imidazol-1-yloct-6-ynoic acid (CID 12870466) is 8-imidazol-1-yloct-6-ynoic acid.
What is the SMILES notation for 8-imidazol-1-yloct-6-ynoic acid?
The canonical SMILES for 8-imidazol-1-yloct-6-ynoic acid is O=C(O)CCCCC#CCn1ccnc1.
What is the InChIKey of 8-imidazol-1-yloct-6-ynoic acid?
The InChIKey is BKUFHQROOSWXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-2,4,6,8H2,(H,14,15).
What are the key properties of 8-imidazol-1-yloct-6-ynoic acid?
8-imidazol-1-yloct-6-ynoic acid has a molecular weight of 206.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imidazol-1-yloct-6-ynoic acid is sourced from PubChem (CID 12870466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).