2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one

C11H16O3 — CID 71409914

IUPAC2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one
SMILESCC(C)(C)C(=O)CC1C=CC(=O)CO1
InChIInChI=1S/C11H16O3/c1-11(2,3)10(13)6-9-5-4-8(12)7-14-9/h4-5,9H,6-7H2,1-3H3
InChIKeyOJUBJVJAGCBXDG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.52
Rot. Bonds2

About 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one

2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one (PubChem CID 71409914) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one
PubChem CID71409914
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one
SMILESCC(C)(C)C(=O)CC1C=CC(=O)CO1
InChIInChI=1S/C11H16O3/c1-11(2,3)10(13)6-9-5-4-8(12)7-14-9/h4-5,9H,6-7H2,1-3H3
InChIKeyOJUBJVJAGCBXDG-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one (CID 71409914) is 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one is CC(C)(C)C(=O)CC1C=CC(=O)CO1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one?
The InChIKey is OJUBJVJAGCBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,3)10(13)6-9-5-4-8(12)7-14-9/h4-5,9H,6-7H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one?
2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-2H-pyran-5-one is sourced from PubChem (CID 71409914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).