1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one

C12H20N2O2 — CID 80581530

IUPAC1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one
SMILESCCC(C)C(=O)Cn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H20N2O2/c1-5-10(4)11(15)8-13-6-7-14(9(2)3)12(13)16/h6-7,9-10H,5,8H2,1-4H3
InChIKeyTWTUBNKPLPWTTP-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.85
Rot. Bonds5

About 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one

1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one (PubChem CID 80581530) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one
PubChem CID80581530
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one
SMILESCCC(C)C(=O)Cn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H20N2O2/c1-5-10(4)11(15)8-13-6-7-14(9(2)3)12(13)16/h6-7,9-10H,5,8H2,1-4H3
InChIKeyTWTUBNKPLPWTTP-UHFFFAOYSA-N
XLogP1.85
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one (CID 80581530) is 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one is CCC(C)C(=O)Cn1ccn(C(C)C)c1=O.
What is the InChIKey of 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one?
The InChIKey is TWTUBNKPLPWTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-10(4)11(15)8-13-6-7-14(9(2)3)12(13)16/h6-7,9-10H,5,8H2,1-4H3.
What are the key properties of 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one?
1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one has a molecular weight of 224.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxopentyl)-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).