dipotassium;2-dodecyl-2-hexylpropanedioate

C21H38K2O4 — CID 139411593

IUPACdipotassium;2-dodecyl-2-hexylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C21H40O4.2K/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyIYILRGRGVACLGV-UHFFFAOYSA-L
MW432.73 g/mol
LogP-2.24
Rot. Bonds18

About dipotassium;2-dodecyl-2-hexylpropanedioate

dipotassium;2-dodecyl-2-hexylpropanedioate (PubChem CID 139411593) has the molecular formula C21H38K2O4 and a molecular weight of 432.73 g/mol. Its IUPAC name is dipotassium;2-dodecyl-2-hexylpropanedioate.

Molecular Properties

Compound Namedipotassium;2-dodecyl-2-hexylpropanedioate
PubChem CID139411593
Molecular FormulaC21H38K2O4
Molecular Weight432.73 g/mol
Exact Mass432.20
IUPAC Namedipotassium;2-dodecyl-2-hexylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C21H40O4.2K/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2
InChIKeyIYILRGRGVACLGV-UHFFFAOYSA-L
XLogP-2.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.73
LogP ≤ 5-2.24
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
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
2-hexyl-2-methylpentadecanoate
CID 57350898
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-dodecyl-2-hexylpropanedioate?
The IUPAC name of dipotassium;2-dodecyl-2-hexylpropanedioate (CID 139411593) is dipotassium;2-dodecyl-2-hexylpropanedioate.
What is the SMILES notation for dipotassium;2-dodecyl-2-hexylpropanedioate?
The canonical SMILES for dipotassium;2-dodecyl-2-hexylpropanedioate is CCCCCCCCCCCCC(CCCCCC)(C(=O)[O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;2-dodecyl-2-hexylpropanedioate?
The InChIKey is IYILRGRGVACLGV-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H40O4.2K/c1-3-5-7-9-10-11-12-13-14-16-18-21(19(22)23,20(24)25)17-15-8-6-4-2;;/h3-18H2,1-2H3,(H,22,23)(H,24,25);;/q;2*+1/p-2.
What are the key properties of dipotassium;2-dodecyl-2-hexylpropanedioate?
dipotassium;2-dodecyl-2-hexylpropanedioate has a molecular weight of 432.73 g/mol, XLogP of -2.24, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2-dodecyl-2-hexylpropanedioate is sourced from PubChem (CID 139411593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).