potassium;sodium;2,2-di(undecyl)propanedioate

C25H46KNaO4 — CID 139411364

IUPACpotassium;sodium;2,2-di(undecyl)propanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C25H48O4.K.Na/c1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;;/h3-22H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyLNLMYIUUNANDHK-UHFFFAOYSA-L
MW472.73 g/mol
LogP-0.68
Rot. Bonds22

About potassium;sodium;2,2-di(undecyl)propanedioate

potassium;sodium;2,2-di(undecyl)propanedioate (PubChem CID 139411364) has the molecular formula C25H46KNaO4 and a molecular weight of 472.73 g/mol. Its IUPAC name is potassium;sodium;2,2-di(undecyl)propanedioate.

Molecular Properties

Compound Namepotassium;sodium;2,2-di(undecyl)propanedioate
PubChem CID139411364
Molecular FormulaC25H46KNaO4
Molecular Weight472.73 g/mol
Exact Mass472.29
IUPAC Namepotassium;sodium;2,2-di(undecyl)propanedioate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C25H48O4.K.Na/c1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;;/h3-22H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKeyLNLMYIUUNANDHK-UHFFFAOYSA-L
XLogP-0.68
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.73
LogP ≤ 5-0.68
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

potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2,2-di(undecyl)propanedioate?
The IUPAC name of potassium;sodium;2,2-di(undecyl)propanedioate (CID 139411364) is potassium;sodium;2,2-di(undecyl)propanedioate.
What is the SMILES notation for potassium;sodium;2,2-di(undecyl)propanedioate?
The canonical SMILES for potassium;sodium;2,2-di(undecyl)propanedioate is CCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2,2-di(undecyl)propanedioate?
The InChIKey is LNLMYIUUNANDHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H48O4.K.Na/c1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;;/h3-22H2,1-2H3,(H,26,27)(H,28,29);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2,2-di(undecyl)propanedioate?
potassium;sodium;2,2-di(undecyl)propanedioate has a molecular weight of 472.73 g/mol, XLogP of -0.68, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2,2-di(undecyl)propanedioate is sourced from PubChem (CID 139411364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).