3-methylhexane-2,4-dione

C7H12O2 — CID 538672

IUPAC3-methylhexane-2,4-dione
SMILESCCC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChIKeyCAVUEALRYKNYRW-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds3

About 3-methylhexane-2,4-dione

3-methylhexane-2,4-dione (PubChem CID 538672) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-methylhexane-2,4-dione.

Molecular Properties

Compound Name3-methylhexane-2,4-dione
PubChem CID538672
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-methylhexane-2,4-dione
SMILESCCC(=O)C(C)C(C)=O
InChIInChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3
InChIKeyCAVUEALRYKNYRW-UHFFFAOYSA-N
XLogP1.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-methylhexane-2,4-dione 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 3-methylhexane-2,4-dione?
The IUPAC name of 3-methylhexane-2,4-dione (CID 538672) is 3-methylhexane-2,4-dione.
What is the SMILES notation for 3-methylhexane-2,4-dione?
The canonical SMILES for 3-methylhexane-2,4-dione is CCC(=O)C(C)C(C)=O.
What is the InChIKey of 3-methylhexane-2,4-dione?
The InChIKey is CAVUEALRYKNYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(9)5(2)6(3)8/h5H,4H2,1-3H3.
What are the key properties of 3-methylhexane-2,4-dione?
3-methylhexane-2,4-dione has a molecular weight of 128.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane-2,4-dione is sourced from PubChem (CID 538672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).