dipotassium;2-butyl-2-phenylpropanedioate

C13H14K2O4 — CID 139411291

IUPACdipotassium;2-butyl-2-phenylpropanedioate
SMILESCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[K+]
InChIInChI=1S/C13H16O4.2K/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyPURQCWRYDOYOME-UHFFFAOYSA-L
MW312.45 g/mol
LogP-6.38
Rot. Bonds6

About dipotassium;2-butyl-2-phenylpropanedioate

dipotassium;2-butyl-2-phenylpropanedioate (PubChem CID 139411291) has the molecular formula C13H14K2O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dipotassium;2-butyl-2-phenylpropanedioate.

Molecular Properties

Compound Namedipotassium;2-butyl-2-phenylpropanedioate
PubChem CID139411291
Molecular FormulaC13H14K2O4
Molecular Weight312.45 g/mol
Exact Mass312.02
IUPAC Namedipotassium;2-butyl-2-phenylpropanedioate
SMILESCCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[K+]
InChIInChI=1S/C13H16O4.2K/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2
InChIKeyPURQCWRYDOYOME-UHFFFAOYSA-L
XLogP-6.38
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 5-6.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipotassium;2-butyl-2-phenylpropanedioate 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

dilithium;2-butyl-2-phenylpropanedioate
CID 139411834
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
2-nonyl-2-phenylpropanedioic acid
CID 70554602
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
3-butyl-3-phenylheptan-2-one
CID 11776692
sodium 2-methyl-2-phenyltetradecanoate
CID 175370916
3-hydroxy-3-phenylheptanamide
CID 11253019

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-butyl-2-phenylpropanedioate?
The IUPAC name of dipotassium;2-butyl-2-phenylpropanedioate (CID 139411291) is dipotassium;2-butyl-2-phenylpropanedioate.
What is the SMILES notation for dipotassium;2-butyl-2-phenylpropanedioate?
The canonical SMILES for dipotassium;2-butyl-2-phenylpropanedioate is CCCCC(C(=O)[O-])(C(=O)[O-])c1ccccc1.[K+].[K+].
What is the InChIKey of dipotassium;2-butyl-2-phenylpropanedioate?
The InChIKey is PURQCWRYDOYOME-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16O4.2K/c1-2-3-9-13(11(14)15,12(16)17)10-7-5-4-6-8-10;;/h4-8H,2-3,9H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-butyl-2-phenylpropanedioate?
dipotassium;2-butyl-2-phenylpropanedioate has a molecular weight of 312.45 g/mol, XLogP of -6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-butyl-2-phenylpropanedioate is sourced from PubChem (CID 139411291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).