sodium propyl 2,4-dioxopentanoate

C8H12NaO4+ — CID 91996636

IUPACsodium propyl 2,4-dioxopentanoate
SMILESCCCOC(=O)C(=O)CC(C)=O.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h3-5H2,1-2H3;/q;+1
InChIKeyFIPAEIKICUHMCQ-UHFFFAOYSA-N
MW195.17 g/mol
LogP-2.51
Rot. Bonds5

About sodium propyl 2,4-dioxopentanoate

sodium propyl 2,4-dioxopentanoate (PubChem CID 91996636) has the molecular formula C8H12NaO4+ and a molecular weight of 195.17 g/mol. Its IUPAC name is sodium propyl 2,4-dioxopentanoate.

Molecular Properties

Compound Namesodium propyl 2,4-dioxopentanoate
PubChem CID91996636
Molecular FormulaC8H12NaO4+
Molecular Weight195.17 g/mol
Exact Mass195.06
IUPAC Namesodium propyl 2,4-dioxopentanoate
SMILESCCCOC(=O)C(=O)CC(C)=O.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h3-5H2,1-2H3;/q;+1
InChIKeyFIPAEIKICUHMCQ-UHFFFAOYSA-N
XLogP-2.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium;dipropyl 2-oxobutanedioate;hydride
CID 173344043
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
1-O-ethyl 2-O-propyl oxalate
CID 6420312
azane;propyl 2-methylprop-2-enoate
CID 172812841
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid
CID 174188784
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
propyl 2-hydroxyiminopropanoate
CID 139796274
propyl acetate;hydrate
CID 122690555
dipropyl 2,3-bis(2-methylpropyl)but-2-enedioate
CID 123952538
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607

Frequently Asked Questions

What is the IUPAC name of sodium propyl 2,4-dioxopentanoate?
The IUPAC name of sodium propyl 2,4-dioxopentanoate (CID 91996636) is sodium propyl 2,4-dioxopentanoate.
What is the SMILES notation for sodium propyl 2,4-dioxopentanoate?
The canonical SMILES for sodium propyl 2,4-dioxopentanoate is CCCOC(=O)C(=O)CC(C)=O.[Na+].
What is the InChIKey of sodium propyl 2,4-dioxopentanoate?
The InChIKey is FIPAEIKICUHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.Na/c1-3-4-12-8(11)7(10)5-6(2)9;/h3-5H2,1-2H3;/q;+1.
What are the key properties of sodium propyl 2,4-dioxopentanoate?
sodium propyl 2,4-dioxopentanoate has a molecular weight of 195.17 g/mol, XLogP of -2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propyl 2,4-dioxopentanoate is sourced from PubChem (CID 91996636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).