4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one

C12H18N2O2 — CID 3507408

IUPAC4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
SMILESCCCC1C(=O)OCC1Cc1cncn1C
InChIInChI=1S/C12H18N2O2/c1-3-4-11-9(7-16-12(11)15)5-10-6-13-8-14(10)2/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyHXISNRUOUSNUDX-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.55
Rot. Bonds4

About 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one

4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one (PubChem CID 3507408) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one.

Molecular Properties

Compound Name4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
PubChem CID3507408
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one
SMILESCCCC1C(=O)OCC1Cc1cncn1C
InChIInChI=1S/C12H18N2O2/c1-3-4-11-9(7-16-12(11)15)5-10-6-13-8-14(10)2/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyHXISNRUOUSNUDX-UHFFFAOYSA-N
XLogP1.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one?
The IUPAC name of 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one (CID 3507408) is 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one.
What is the SMILES notation for 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one?
The canonical SMILES for 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one is CCCC1C(=O)OCC1Cc1cncn1C.
What is the InChIKey of 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one?
The InChIKey is HXISNRUOUSNUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-11-9(7-16-12(11)15)5-10-6-13-8-14(10)2/h6,8-9,11H,3-5,7H2,1-2H3.
What are the key properties of 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one?
4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one has a molecular weight of 222.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylimidazol-4-yl)methyl]-3-propyloxolan-2-one is sourced from PubChem (CID 3507408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).