potassium;sodium;2-dodecyl-2-pentylpropanedioate

C20H36KNaO4 — CID 139412069

IUPACpotassium;sodium;2-dodecyl-2-pentylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C20H38O4.K.Na/c1-3-5-7-8-9-10-11-12-13-15-17-20(18(21)22,19(23)24)16-14-6-4-2;;/h3-17H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyPOOKBGSUCHQJTN-UHFFFAOYSA-L
MW402.59 g/mol
LogP-2.63
Rot. Bonds17

About potassium;sodium;2-dodecyl-2-pentylpropanedioate

potassium;sodium;2-dodecyl-2-pentylpropanedioate (PubChem CID 139412069) has the molecular formula C20H36KNaO4 and a molecular weight of 402.59 g/mol. Its IUPAC name is potassium;sodium;2-dodecyl-2-pentylpropanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-dodecyl-2-pentylpropanedioate
PubChem CID139412069
Molecular FormulaC20H36KNaO4
Molecular Weight402.59 g/mol
Exact Mass402.21
IUPAC Namepotassium;sodium;2-dodecyl-2-pentylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+]
InChIInChI=1S/C20H38O4.K.Na/c1-3-5-7-8-9-10-11-12-13-15-17-20(18(21)22,19(23)24)16-14-6-4-2;;/h3-17H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2
InChIKeyPOOKBGSUCHQJTN-UHFFFAOYSA-L
XLogP-2.63
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 5-2.63
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;2,2-di(undecyl)propanedioate
CID 139411364
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-dodecyl-2-pentylpropanedioate?
The IUPAC name of potassium;sodium;2-dodecyl-2-pentylpropanedioate (CID 139412069) is potassium;sodium;2-dodecyl-2-pentylpropanedioate.
What is the SMILES notation for potassium;sodium;2-dodecyl-2-pentylpropanedioate?
The canonical SMILES for potassium;sodium;2-dodecyl-2-pentylpropanedioate is CCCCCCCCCCCCC(CCCCC)(C(=O)[O-])C(=O)[O-].[K+].[Na+].
What is the InChIKey of potassium;sodium;2-dodecyl-2-pentylpropanedioate?
The InChIKey is POOKBGSUCHQJTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H38O4.K.Na/c1-3-5-7-8-9-10-11-12-13-15-17-20(18(21)22,19(23)24)16-14-6-4-2;;/h3-17H2,1-2H3,(H,21,22)(H,23,24);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-dodecyl-2-pentylpropanedioate?
potassium;sodium;2-dodecyl-2-pentylpropanedioate has a molecular weight of 402.59 g/mol, XLogP of -2.63, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-dodecyl-2-pentylpropanedioate is sourced from PubChem (CID 139412069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).