4,4-dimethylpentan-2-one

C7H14O — CID 11546

IUPAC4,4-dimethylpentan-2-one
SMILESCC(=O)CC(C)(C)C
InChIInChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
InChIKeyAZASWMGVGQEVCS-UHFFFAOYSA-N
MW114.19 g/mol
LogP2.01
Rot. Bonds1

About 4,4-dimethylpentan-2-one

4,4-dimethylpentan-2-one (PubChem CID 11546) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name4,4-dimethylpentan-2-one
PubChem CID11546
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name4,4-dimethylpentan-2-one
SMILESCC(=O)CC(C)(C)C
InChIInChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3
InChIKeyAZASWMGVGQEVCS-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-dimethylpentan-2-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 4,4-dimethylpentan-2-one?
The IUPAC name of 4,4-dimethylpentan-2-one (CID 11546) is 4,4-dimethylpentan-2-one.
What is the SMILES notation for 4,4-dimethylpentan-2-one?
The canonical SMILES for 4,4-dimethylpentan-2-one is CC(=O)CC(C)(C)C.
What is the InChIKey of 4,4-dimethylpentan-2-one?
The InChIKey is AZASWMGVGQEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-6(8)5-7(2,3)4/h5H2,1-4H3.
What are the key properties of 4,4-dimethylpentan-2-one?
4,4-dimethylpentan-2-one has a molecular weight of 114.19 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentan-2-one is sourced from PubChem (CID 11546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).