4-methylpentane-2,3-dione

C6H10O2 — CID 24115

IUPAC4-methylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)C
InChIInChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChIKeyJENYBWHRLYZSSZ-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.80
Rot. Bonds2

About 4-methylpentane-2,3-dione

4-methylpentane-2,3-dione (PubChem CID 24115) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-methylpentane-2,3-dione.

Molecular Properties

Compound Name4-methylpentane-2,3-dione
PubChem CID24115
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-methylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)C
InChIInChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
InChIKeyJENYBWHRLYZSSZ-UHFFFAOYSA-N
XLogP0.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.80
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 4-methylpentane-2,3-dione?
The IUPAC name of 4-methylpentane-2,3-dione (CID 24115) is 4-methylpentane-2,3-dione.
What is the SMILES notation for 4-methylpentane-2,3-dione?
The canonical SMILES for 4-methylpentane-2,3-dione is CC(=O)C(=O)C(C)C.
What is the InChIKey of 4-methylpentane-2,3-dione?
The InChIKey is JENYBWHRLYZSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3.
What are the key properties of 4-methylpentane-2,3-dione?
4-methylpentane-2,3-dione has a molecular weight of 114.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentane-2,3-dione is sourced from PubChem (CID 24115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).