3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium

C13H27O4P — CID 21290420

IUPAC3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
SMILESCC(C)(C(=O)[O-])C(=O)O.CC[P+](CC)(CC)CC
InChIInChI=1S/C8H20P.C5H8O4/c1-5-9(6-2,7-3)8-4;1-5(2,3(6)7)4(8)9/h5-8H2,1-4H3;1-2H3,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyKJBOTZGKMFICDJ-UHFFFAOYSA-M
MW278.33 g/mol
LogP1.93
Rot. Bonds6

About 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium

3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium (PubChem CID 21290420) has the molecular formula C13H27O4P and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
PubChem CID21290420
Molecular FormulaC13H27O4P
Molecular Weight278.33 g/mol
Exact Mass278.16
IUPAC Name3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium
SMILESCC(C)(C(=O)[O-])C(=O)O.CC[P+](CC)(CC)CC
InChIInChI=1S/C8H20P.C5H8O4/c1-5-9(6-2,7-3)8-4;1-5(2,3(6)7)4(8)9/h5-8H2,1-4H3;1-2H3,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyKJBOTZGKMFICDJ-UHFFFAOYSA-M
XLogP1.93
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;tetraethylphosphanium
CID 159003626
copper 2,2-dimethylpropanedioate
CID 88802618
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
dipotassium;2,2-dimethylpropanedioate
CID 87067111
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
CID 142301985
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
methanolate;tetraethylphosphanium
CID 87447314
magnesium 2-butan-2-yl-2-methylpropanedioate
CID 153424031
potassium;sodium;2-carboxy-2-(1-carboxypropyl)propanedioate
CID 160908994

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium (CID 21290420) is 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium is CC(C)(C(=O)[O-])C(=O)O.CC[P+](CC)(CC)CC.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium?
The InChIKey is KJBOTZGKMFICDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20P.C5H8O4/c1-5-9(6-2,7-3)8-4;1-5(2,3(6)7)4(8)9/h5-8H2,1-4H3;1-2H3,(H,6,7)(H,8,9)/q+1;/p-1.
What are the key properties of 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium?
3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium has a molecular weight of 278.33 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-oxopropanoate;tetraethylphosphanium is sourced from PubChem (CID 21290420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).