propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate

C11H16N2O3 — CID 139321043

IUPACpropan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1ccnc1CCC=O
InChIInChI=1S/C11H16N2O3/c1-9(2)16-11(15)8-13-6-5-12-10(13)4-3-7-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyGCZLDCZPNAVTAZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.97
Rot. Bonds6

About propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate

propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate (PubChem CID 139321043) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate
PubChem CID139321043
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namepropan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1ccnc1CCC=O
InChIInChI=1S/C11H16N2O3/c1-9(2)16-11(15)8-13-6-5-12-10(13)4-3-7-14/h5-7,9H,3-4,8H2,1-2H3
InChIKeyGCZLDCZPNAVTAZ-UHFFFAOYSA-N
XLogP0.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate (CID 139321043) is propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate is CC(C)OC(=O)Cn1ccnc1CCC=O.
What is the InChIKey of propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate?
The InChIKey is GCZLDCZPNAVTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-9(2)16-11(15)8-13-6-5-12-10(13)4-3-7-14/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate?
propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate has a molecular weight of 224.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(3-oxopropyl)imidazol-1-yl]acetate is sourced from PubChem (CID 139321043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).