sodium pentane-2,4-dione

C5H7NaO2 — CID 11040691

IUPACsodium pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.[Na+]
InChIInChI=1S/C5H7O2.Na/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+1
InChIKeyGZIMCZAVKFCITD-UHFFFAOYSA-N
MW122.10 g/mol
LogP-2.63
Rot. Bonds2

About sodium pentane-2,4-dione

sodium pentane-2,4-dione (PubChem CID 11040691) has the molecular formula C5H7NaO2 and a molecular weight of 122.10 g/mol. Its IUPAC name is sodium pentane-2,4-dione.

Molecular Properties

Compound Namesodium pentane-2,4-dione
PubChem CID11040691
Molecular FormulaC5H7NaO2
Molecular Weight122.10 g/mol
Exact Mass122.03
IUPAC Namesodium pentane-2,4-dione
SMILESCC(=O)[CH-]C(C)=O.[Na+]
InChIInChI=1S/C5H7O2.Na/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+1
InChIKeyGZIMCZAVKFCITD-UHFFFAOYSA-N
XLogP-2.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 5-2.63
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 pentane-2,4-dione?
The IUPAC name of sodium pentane-2,4-dione (CID 11040691) is sodium pentane-2,4-dione.
What is the SMILES notation for sodium pentane-2,4-dione?
The canonical SMILES for sodium pentane-2,4-dione is CC(=O)[CH-]C(C)=O.[Na+].
What is the InChIKey of sodium pentane-2,4-dione?
The InChIKey is GZIMCZAVKFCITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2.Na/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+1.
What are the key properties of sodium pentane-2,4-dione?
sodium pentane-2,4-dione has a molecular weight of 122.10 g/mol, XLogP of -2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentane-2,4-dione is sourced from PubChem (CID 11040691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).