5-methylhexane-2,3-dione

C7H12O2 — CID 26204

IUPAC5-methylhexane-2,3-dione
SMILESCC(=O)C(=O)CC(C)C
InChIInChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3
InChIKeyPQCLJXVUAWLNSV-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.19
Rot. Bonds3

About 5-methylhexane-2,3-dione

5-methylhexane-2,3-dione (PubChem CID 26204) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 5-methylhexane-2,3-dione.

Molecular Properties

Compound Name5-methylhexane-2,3-dione
PubChem CID26204
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name5-methylhexane-2,3-dione
SMILESCC(=O)C(=O)CC(C)C
InChIInChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3
InChIKeyPQCLJXVUAWLNSV-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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylhexane-2,3-dione?
The IUPAC name of 5-methylhexane-2,3-dione (CID 26204) is 5-methylhexane-2,3-dione.
What is the SMILES notation for 5-methylhexane-2,3-dione?
The canonical SMILES for 5-methylhexane-2,3-dione is CC(=O)C(=O)CC(C)C.
What is the InChIKey of 5-methylhexane-2,3-dione?
The InChIKey is PQCLJXVUAWLNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3.
What are the key properties of 5-methylhexane-2,3-dione?
5-methylhexane-2,3-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 5-methylhexane-2,3-dione is sourced from PubChem (CID 26204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).