tris(2,2-dimethyldecanoic acid);neodymium

C36H72NdO6 — CID 162514792

IUPACtris(2,2-dimethyldecanoic acid);neodymium
SMILESCCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.[Nd]
InChIInChI=1S/3C12H24O2.Nd/c3*1-4-5-6-7-8-9-10-12(2,3)11(13)14;/h3*4-10H2,1-3H3,(H,13,14);
InChIKeyYQSYICDEQMTATO-UHFFFAOYSA-N
MW745.21 g/mol
LogP11.54
Rot. Bonds24

About tris(2,2-dimethyldecanoic acid);neodymium

tris(2,2-dimethyldecanoic acid);neodymium (PubChem CID 162514792) has the molecular formula C36H72NdO6 and a molecular weight of 745.21 g/mol. Its IUPAC name is tris(2,2-dimethyldecanoic acid);neodymium.

Molecular Properties

Compound Nametris(2,2-dimethyldecanoic acid);neodymium
PubChem CID162514792
Molecular FormulaC36H72NdO6
Molecular Weight745.21 g/mol
Exact Mass742.44
IUPAC Nametris(2,2-dimethyldecanoic acid);neodymium
SMILESCCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.[Nd]
InChIInChI=1S/3C12H24O2.Nd/c3*1-4-5-6-7-8-9-10-12(2,3)11(13)14;/h3*4-10H2,1-3H3,(H,13,14);
InChIKeyYQSYICDEQMTATO-UHFFFAOYSA-N
XLogP11.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.21
LogP ≤ 511.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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magnesium;2,2-dimethyloctanoic acid;hydride
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azane;2,2-dimethyltetradecanoic acid;formaldehyde;hydroiodide
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2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,2,3,3-tetramethylheptadecanoic acid
CID 54420506
6,6-dibutyldecylphosphane;2,2-dimethylhexanoic acid
CID 175725227
2,2-dimethyldecanamide
CID 22596903
2,2-dimethylhexadecanamide
CID 23297438
2-heptyl-2-methylpropanedioic acid
CID 89147986

Frequently Asked Questions

What is the IUPAC name of tris(2,2-dimethyldecanoic acid);neodymium?
The IUPAC name of tris(2,2-dimethyldecanoic acid);neodymium (CID 162514792) is tris(2,2-dimethyldecanoic acid);neodymium.
What is the SMILES notation for tris(2,2-dimethyldecanoic acid);neodymium?
The canonical SMILES for tris(2,2-dimethyldecanoic acid);neodymium is CCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.CCCCCCCCC(C)(C)C(=O)O.[Nd].
What is the InChIKey of tris(2,2-dimethyldecanoic acid);neodymium?
The InChIKey is YQSYICDEQMTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2.Nd/c3*1-4-5-6-7-8-9-10-12(2,3)11(13)14;/h3*4-10H2,1-3H3,(H,13,14);.
What are the key properties of tris(2,2-dimethyldecanoic acid);neodymium?
tris(2,2-dimethyldecanoic acid);neodymium has a molecular weight of 745.21 g/mol, XLogP of 11.54, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethyldecanoic acid);neodymium is sourced from PubChem (CID 162514792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).