sodium 3-methylpentane-2,4-dione

C6H9NaO2 — CID 10953569

IUPACsodium 3-methylpentane-2,4-dione
SMILESCC(=O)[C-](C)C(C)=O.[Na+]
InChIInChI=1S/C6H9O2.Na/c1-4(5(2)7)6(3)8;/h1-3H3;/q-1;+1
InChIKeyBXPUMYOGUTYEMI-UHFFFAOYSA-N
MW136.13 g/mol
LogP-2.24
Rot. Bonds2

About sodium 3-methylpentane-2,4-dione

sodium 3-methylpentane-2,4-dione (PubChem CID 10953569) has the molecular formula C6H9NaO2 and a molecular weight of 136.13 g/mol. Its IUPAC name is sodium 3-methylpentane-2,4-dione.

Molecular Properties

Compound Namesodium 3-methylpentane-2,4-dione
PubChem CID10953569
Molecular FormulaC6H9NaO2
Molecular Weight136.13 g/mol
Exact Mass136.05
IUPAC Namesodium 3-methylpentane-2,4-dione
SMILESCC(=O)[C-](C)C(C)=O.[Na+]
InChIInChI=1S/C6H9O2.Na/c1-4(5(2)7)6(3)8;/h1-3H3;/q-1;+1
InChIKeyBXPUMYOGUTYEMI-UHFFFAOYSA-N
XLogP-2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methylpentane-2,4-dione?
The IUPAC name of sodium 3-methylpentane-2,4-dione (CID 10953569) is sodium 3-methylpentane-2,4-dione.
What is the SMILES notation for sodium 3-methylpentane-2,4-dione?
The canonical SMILES for sodium 3-methylpentane-2,4-dione is CC(=O)[C-](C)C(C)=O.[Na+].
What is the InChIKey of sodium 3-methylpentane-2,4-dione?
The InChIKey is BXPUMYOGUTYEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O2.Na/c1-4(5(2)7)6(3)8;/h1-3H3;/q-1;+1.
What are the key properties of sodium 3-methylpentane-2,4-dione?
sodium 3-methylpentane-2,4-dione has a molecular weight of 136.13 g/mol, XLogP of -2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylpentane-2,4-dione is sourced from PubChem (CID 10953569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).