potassium;sodium;2-octylpropanedioate

C11H18KNaO4 — CID 139411906

IUPACpotassium;sodium;2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C11H20O4.K.Na/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyYJELHCWHQFDOAU-UHFFFAOYSA-L
MW276.35 g/mol
LogP-6.14
Rot. Bonds9

About potassium;sodium;2-octylpropanedioate

potassium;sodium;2-octylpropanedioate (PubChem CID 139411906) has the molecular formula C11H18KNaO4 and a molecular weight of 276.35 g/mol. Its IUPAC name is potassium;sodium;2-octylpropanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-octylpropanedioate
PubChem CID139411906
Molecular FormulaC11H18KNaO4
Molecular Weight276.35 g/mol
Exact Mass276.07
IUPAC Namepotassium;sodium;2-octylpropanedioate
SMILESCCCCCCCCC(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C11H20O4.K.Na/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKeyYJELHCWHQFDOAU-UHFFFAOYSA-L
XLogP-6.14
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 5-6.14
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'}

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Related Compounds

disodium;2-undecylpropanedioate
CID 139411931
lithium;potassium;2-octylpropanedioate
CID 139411809
lithium;potassium;2-decylpropanedioate
CID 139411999
dilithium;2-decylpropanedioate
CID 139411609
disilver;2-nonylpropanedioate
CID 22008246
diazanium;2-hexadecylpropanedioate
CID 156776490
dilithium;2-pentylpropanedioate
CID 139411543
2-hexyl-3-methylidenebutanedioate
CID 23311559
aluminum tris(2-acetyltetradecanoate)
CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207
magnesium 2-(2-pentyltetradecyl)propanedioate
CID 175226063
barium(2+);bis(2-methoxycarbonylicosanoate)
CID 88733904

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-octylpropanedioate?
The IUPAC name of potassium;sodium;2-octylpropanedioate (CID 139411906) is potassium;sodium;2-octylpropanedioate.
What is the SMILES notation for potassium;sodium;2-octylpropanedioate?
The canonical SMILES for potassium;sodium;2-octylpropanedioate is CCCCCCCCC(C(=O)[O-])C(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-octylpropanedioate?
The InChIKey is YJELHCWHQFDOAU-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H20O4.K.Na/c1-2-3-4-5-6-7-8-9(10(12)13)11(14)15;;/h9H,2-8H2,1H3,(H,12,13)(H,14,15);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-octylpropanedioate?
potassium;sodium;2-octylpropanedioate has a molecular weight of 276.35 g/mol, XLogP of -6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-octylpropanedioate is sourced from PubChem (CID 139411906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).