3,3-dimethylbutan-2-one

C6H12O — CID 6416

IUPAC3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C
InChIInChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChIKeyPJGSXYOJTGTZAV-UHFFFAOYSA-N
MW100.16 g/mol
LogP1.62
Rot. Bonds

About 3,3-dimethylbutan-2-one

3,3-dimethylbutan-2-one (PubChem CID 6416) has the molecular formula C6H12O and a molecular weight of 100.16 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one
PubChem CID6416
Molecular FormulaC6H12O
Molecular Weight100.16 g/mol
Exact Mass100.09
IUPAC Name3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)C
InChIInChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChIKeyPJGSXYOJTGTZAV-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one?
The IUPAC name of 3,3-dimethylbutan-2-one (CID 6416) is 3,3-dimethylbutan-2-one.
What is the SMILES notation for 3,3-dimethylbutan-2-one?
The canonical SMILES for 3,3-dimethylbutan-2-one is CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one?
The InChIKey is PJGSXYOJTGTZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3.
What are the key properties of 3,3-dimethylbutan-2-one?
3,3-dimethylbutan-2-one has a molecular weight of 100.16 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one is sourced from PubChem (CID 6416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).