potassium;sodium;2-methyl-2-octan-2-ylpropanedioate

C12H20KNaO4 — CID 139411583

IUPACpotassium;sodium;2-methyl-2-octan-2-ylpropanedioate
SMILESCCCCCCC(C)C(C)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C12H22O4.K.Na/c1-4-5-6-7-8-9(2)12(3,10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyLDMFVILEKPVNFI-UHFFFAOYSA-L
MW290.38 g/mol
LogP-5.89
Rot. Bonds8

About potassium;sodium;2-methyl-2-octan-2-ylpropanedioate

potassium;sodium;2-methyl-2-octan-2-ylpropanedioate (PubChem CID 139411583) has the molecular formula C12H20KNaO4 and a molecular weight of 290.38 g/mol. Its IUPAC name is potassium;sodium;2-methyl-2-octan-2-ylpropanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-methyl-2-octan-2-ylpropanedioate
PubChem CID139411583
Molecular FormulaC12H20KNaO4
Molecular Weight290.38 g/mol
Exact Mass290.09
IUPAC Namepotassium;sodium;2-methyl-2-octan-2-ylpropanedioate
SMILESCCCCCCC(C)C(C)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C12H22O4.K.Na/c1-4-5-6-7-8-9(2)12(3,10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyLDMFVILEKPVNFI-UHFFFAOYSA-L
XLogP-5.89
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-5.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium;sodium;2-methyl-2-octan-2-ylpropanedioate 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

lithium;potassium;2-heptan-2-yl-2-methylpropanedioate
CID 139411138
potassium 2,2,3-trimethylheptanoate
CID 175224943
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
potassium;sodium;2-octylpropanedioate
CID 139411906
magnesium 2-butan-2-yl-2-methylpropanedioate
CID 153424031
potassium 2-ethyldodecanoate
CID 90238812
2,2,3-trimethylundecane
CID 21285055
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
disodium;2-undecylpropanedioate
CID 139411931
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
2,4-dimethyl-3,3-disulfo-2-(trimethylazaniumyl)docosanoate
CID 118353126

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-methyl-2-octan-2-ylpropanedioate?
The IUPAC name of potassium;sodium;2-methyl-2-octan-2-ylpropanedioate (CID 139411583) is potassium;sodium;2-methyl-2-octan-2-ylpropanedioate.
What is the SMILES notation for potassium;sodium;2-methyl-2-octan-2-ylpropanedioate?
The canonical SMILES for potassium;sodium;2-methyl-2-octan-2-ylpropanedioate is CCCCCCC(C)C(C)(C(=O)[O-])C(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-methyl-2-octan-2-ylpropanedioate?
The InChIKey is LDMFVILEKPVNFI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O4.K.Na/c1-4-5-6-7-8-9(2)12(3,10(13)14)11(15)16;;/h9H,4-8H2,1-3H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-methyl-2-octan-2-ylpropanedioate?
potassium;sodium;2-methyl-2-octan-2-ylpropanedioate has a molecular weight of 290.38 g/mol, XLogP of -5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-methyl-2-octan-2-ylpropanedioate is sourced from PubChem (CID 139411583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).