butyl 3-imidazol-1-ylpropanoate

C10H16N2O2 — CID 58526067

IUPACbutyl 3-imidazol-1-ylpropanoate
SMILESCCCCOC(=O)CCn1ccnc1
InChIInChI=1S/C10H16N2O2/c1-2-3-8-14-10(13)4-6-12-7-5-11-9-12/h5,7,9H,2-4,6,8H2,1H3
InChIKeyCBZIRIFJGVCQNX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.62
Rot. Bonds6

About butyl 3-imidazol-1-ylpropanoate

butyl 3-imidazol-1-ylpropanoate (PubChem CID 58526067) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is butyl 3-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namebutyl 3-imidazol-1-ylpropanoate
PubChem CID58526067
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namebutyl 3-imidazol-1-ylpropanoate
SMILESCCCCOC(=O)CCn1ccnc1
InChIInChI=1S/C10H16N2O2/c1-2-3-8-14-10(13)4-6-12-7-5-11-9-12/h5,7,9H,2-4,6,8H2,1H3
InChIKeyCBZIRIFJGVCQNX-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.62
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 butyl 3-imidazol-1-ylpropanoate?
The IUPAC name of butyl 3-imidazol-1-ylpropanoate (CID 58526067) is butyl 3-imidazol-1-ylpropanoate.
What is the SMILES notation for butyl 3-imidazol-1-ylpropanoate?
The canonical SMILES for butyl 3-imidazol-1-ylpropanoate is CCCCOC(=O)CCn1ccnc1.
What is the InChIKey of butyl 3-imidazol-1-ylpropanoate?
The InChIKey is CBZIRIFJGVCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-3-8-14-10(13)4-6-12-7-5-11-9-12/h5,7,9H,2-4,6,8H2,1H3.
What are the key properties of butyl 3-imidazol-1-ylpropanoate?
butyl 3-imidazol-1-ylpropanoate has a molecular weight of 196.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-imidazol-1-ylpropanoate is sourced from PubChem (CID 58526067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).