calcium 2,2-didodecylpropanedioate

C27H50CaO4 — CID 153423845

IUPACcalcium 2,2-didodecylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C27H52O4.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27(25(28)29,26(30)31)24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,28,29)(H,30,31);/q;+2/p-2
InChIKeyNNRLVYKGSMZENY-UHFFFAOYSA-L
MW478.77 g/mol
LogP5.71
Rot. Bonds24

About calcium 2,2-didodecylpropanedioate

calcium 2,2-didodecylpropanedioate (PubChem CID 153423845) has the molecular formula C27H50CaO4 and a molecular weight of 478.77 g/mol. Its IUPAC name is calcium 2,2-didodecylpropanedioate.

Molecular Properties

Compound Namecalcium 2,2-didodecylpropanedioate
PubChem CID153423845
Molecular FormulaC27H50CaO4
Molecular Weight478.77 g/mol
Exact Mass478.33
IUPAC Namecalcium 2,2-didodecylpropanedioate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Ca+2]
InChIInChI=1S/C27H52O4.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27(25(28)29,26(30)31)24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,28,29)(H,30,31);/q;+2/p-2
InChIKeyNNRLVYKGSMZENY-UHFFFAOYSA-L
XLogP5.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 55.71
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

dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097
potassium;sodium;2-dodecyl-2-pentylpropanedioate
CID 139412069
dipotassium;2,2-dipentylpropanedioate
CID 139411547
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
2-hexyl-2-methylpentadecanoate
CID 57350898
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 calcium 2,2-didodecylpropanedioate?
The IUPAC name of calcium 2,2-didodecylpropanedioate (CID 153423845) is calcium 2,2-didodecylpropanedioate.
What is the SMILES notation for calcium 2,2-didodecylpropanedioate?
The canonical SMILES for calcium 2,2-didodecylpropanedioate is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)[O-])C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 2,2-didodecylpropanedioate?
The InChIKey is NNRLVYKGSMZENY-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H52O4.Ca/c1-3-5-7-9-11-13-15-17-19-21-23-27(25(28)29,26(30)31)24-22-20-18-16-14-12-10-8-6-4-2;/h3-24H2,1-2H3,(H,28,29)(H,30,31);/q;+2/p-2.
What are the key properties of calcium 2,2-didodecylpropanedioate?
calcium 2,2-didodecylpropanedioate has a molecular weight of 478.77 g/mol, XLogP of 5.71, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 2,2-didodecylpropanedioate is sourced from PubChem (CID 153423845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).