4,4-dimethylhexan-2-one

C8H16O — CID 12757216

IUPAC4,4-dimethylhexan-2-one
SMILESCCC(C)(C)CC(C)=O
InChIInChI=1S/C8H16O/c1-5-8(3,4)6-7(2)9/h5-6H2,1-4H3
InChIKeyGUHILFBUKAVJSQ-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds3

About 4,4-dimethylhexan-2-one

4,4-dimethylhexan-2-one (PubChem CID 12757216) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is 4,4-dimethylhexan-2-one.

Molecular Properties

Compound Name4,4-dimethylhexan-2-one
PubChem CID12757216
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Name4,4-dimethylhexan-2-one
SMILESCCC(C)(C)CC(C)=O
InChIInChI=1S/C8H16O/c1-5-8(3,4)6-7(2)9/h5-6H2,1-4H3
InChIKeyGUHILFBUKAVJSQ-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,4-dimethylhexan-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-dimethylhexan-2-one?
The IUPAC name of 4,4-dimethylhexan-2-one (CID 12757216) is 4,4-dimethylhexan-2-one.
What is the SMILES notation for 4,4-dimethylhexan-2-one?
The canonical SMILES for 4,4-dimethylhexan-2-one is CCC(C)(C)CC(C)=O.
What is the InChIKey of 4,4-dimethylhexan-2-one?
The InChIKey is GUHILFBUKAVJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-5-8(3,4)6-7(2)9/h5-6H2,1-4H3.
What are the key properties of 4,4-dimethylhexan-2-one?
4,4-dimethylhexan-2-one has a molecular weight of 128.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylhexan-2-one is sourced from PubChem (CID 12757216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).