methyl 8-(2-methylimidazol-1-yl)octanoate

C13H22N2O2 — CID 54216012

IUPACmethyl 8-(2-methylimidazol-1-yl)octanoate
SMILESCOC(=O)CCCCCCCn1ccnc1C
InChIInChI=1S/C13H22N2O2/c1-12-14-9-11-15(12)10-7-5-3-4-6-8-13(16)17-2/h9,11H,3-8,10H2,1-2H3
InChIKeyFNQRIOICXRRLTP-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds8

About methyl 8-(2-methylimidazol-1-yl)octanoate

methyl 8-(2-methylimidazol-1-yl)octanoate (PubChem CID 54216012) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 8-(2-methylimidazol-1-yl)octanoate.

Molecular Properties

Compound Namemethyl 8-(2-methylimidazol-1-yl)octanoate
PubChem CID54216012
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 8-(2-methylimidazol-1-yl)octanoate
SMILESCOC(=O)CCCCCCCn1ccnc1C
InChIInChI=1S/C13H22N2O2/c1-12-14-9-11-15(12)10-7-5-3-4-6-8-13(16)17-2/h9,11H,3-8,10H2,1-2H3
InChIKeyFNQRIOICXRRLTP-UHFFFAOYSA-N
XLogP2.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-(2-methylimidazol-1-yl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-methylimidazol-1-yl)octanoate?
The IUPAC name of methyl 8-(2-methylimidazol-1-yl)octanoate (CID 54216012) is methyl 8-(2-methylimidazol-1-yl)octanoate.
What is the SMILES notation for methyl 8-(2-methylimidazol-1-yl)octanoate?
The canonical SMILES for methyl 8-(2-methylimidazol-1-yl)octanoate is COC(=O)CCCCCCCn1ccnc1C.
What is the InChIKey of methyl 8-(2-methylimidazol-1-yl)octanoate?
The InChIKey is FNQRIOICXRRLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12-14-9-11-15(12)10-7-5-3-4-6-8-13(16)17-2/h9,11H,3-8,10H2,1-2H3.
What are the key properties of methyl 8-(2-methylimidazol-1-yl)octanoate?
methyl 8-(2-methylimidazol-1-yl)octanoate has a molecular weight of 238.33 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-methylimidazol-1-yl)octanoate is sourced from PubChem (CID 54216012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).