ethyl 7-imidazol-1-ylheptanoate

C12H20N2O2 — CID 12870393

IUPACethyl 7-imidazol-1-ylheptanoate
SMILESCCOC(=O)CCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
InChIKeyIGQBGUMGRVQYDB-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.40
Rot. Bonds8

About ethyl 7-imidazol-1-ylheptanoate

ethyl 7-imidazol-1-ylheptanoate (PubChem CID 12870393) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 7-imidazol-1-ylheptanoate.

Molecular Properties

Compound Nameethyl 7-imidazol-1-ylheptanoate
PubChem CID12870393
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 7-imidazol-1-ylheptanoate
SMILESCCOC(=O)CCCCCCn1ccnc1
InChIInChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
InChIKeyIGQBGUMGRVQYDB-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'}

Analyze ethyl 7-imidazol-1-ylheptanoate 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 ethyl 7-imidazol-1-ylheptanoate?
The IUPAC name of ethyl 7-imidazol-1-ylheptanoate (CID 12870393) is ethyl 7-imidazol-1-ylheptanoate.
What is the SMILES notation for ethyl 7-imidazol-1-ylheptanoate?
The canonical SMILES for ethyl 7-imidazol-1-ylheptanoate is CCOC(=O)CCCCCCn1ccnc1.
What is the InChIKey of ethyl 7-imidazol-1-ylheptanoate?
The InChIKey is IGQBGUMGRVQYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3.
What are the key properties of ethyl 7-imidazol-1-ylheptanoate?
ethyl 7-imidazol-1-ylheptanoate 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 ethyl 7-imidazol-1-ylheptanoate is sourced from PubChem (CID 12870393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).