methyl 8-imidazol-1-yloctanoate

C12H20N2O2 — CID 557719

IUPACmethyl 8-imidazol-1-yloctanoate
SMILESCOC(=O)CCCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-16-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
InChIKeyUOXSMRORCTUUHQ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.40
Rot. Bonds8

About methyl 8-imidazol-1-yloctanoate

methyl 8-imidazol-1-yloctanoate (PubChem CID 557719) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 8-imidazol-1-yloctanoate.

Molecular Properties

Compound Namemethyl 8-imidazol-1-yloctanoate
PubChem CID557719
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 8-imidazol-1-yloctanoate
SMILESCOC(=O)CCCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-16-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
InChIKeyUOXSMRORCTUUHQ-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 8-imidazol-1-yloctanoate?
The IUPAC name of methyl 8-imidazol-1-yloctanoate (CID 557719) is methyl 8-imidazol-1-yloctanoate.
What is the SMILES notation for methyl 8-imidazol-1-yloctanoate?
The canonical SMILES for methyl 8-imidazol-1-yloctanoate is COC(=O)CCCCCCCn1ccnc1.
What is the InChIKey of methyl 8-imidazol-1-yloctanoate?
The InChIKey is UOXSMRORCTUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-16-12(15)7-5-3-2-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3.
What are the key properties of methyl 8-imidazol-1-yloctanoate?
methyl 8-imidazol-1-yloctanoate has a molecular weight of 224.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-imidazol-1-yloctanoate is sourced from PubChem (CID 557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).