ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate

C11H18N2O3 — CID 57196344

IUPACethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate
SMILESCCOC(=O)CC(O)CCc1nccn1C
InChIInChI=1S/C11H18N2O3/c1-3-16-11(15)8-9(14)4-5-10-12-6-7-13(10)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJVWDGWMFODUCBA-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.67
Rot. Bonds6

About ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate

ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate (PubChem CID 57196344) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate
PubChem CID57196344
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate
SMILESCCOC(=O)CC(O)CCc1nccn1C
InChIInChI=1S/C11H18N2O3/c1-3-16-11(15)8-9(14)4-5-10-12-6-7-13(10)2/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyJVWDGWMFODUCBA-UHFFFAOYSA-N
XLogP0.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate?
The IUPAC name of ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate (CID 57196344) is ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate?
The canonical SMILES for ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate is CCOC(=O)CC(O)CCc1nccn1C.
What is the InChIKey of ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate?
The InChIKey is JVWDGWMFODUCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-16-11(15)8-9(14)4-5-10-12-6-7-13(10)2/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate?
ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate has a molecular weight of 226.28 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate is sourced from PubChem (CID 57196344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).