2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)

C30H57O6Sm — CID 102059876

IUPAC2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
SMILESCCCCCC(C)(CC)C(=O)[O-].CCCCCC(C)(CC)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Sm+3]
InChIInChI=1S/3C10H20O2.Sm/c1-4-5-6-7-8-10(2,3)9(11)12;2*1-4-6-7-8-10(3,5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyVYVHEMJCWRNENZ-UHFFFAOYSA-K
MW664.14 g/mol
LogP5.20
Rot. Bonds18

About 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)

2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+) (PubChem CID 102059876) has the molecular formula C30H57O6Sm and a molecular weight of 664.14 g/mol. Its IUPAC name is 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+).

Molecular Properties

Compound Name2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
PubChem CID102059876
Molecular FormulaC30H57O6Sm
Molecular Weight664.14 g/mol
Exact Mass665.34
IUPAC Name2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
SMILESCCCCCC(C)(CC)C(=O)[O-].CCCCCC(C)(CC)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Sm+3]
InChIInChI=1S/3C10H20O2.Sm/c1-4-5-6-7-8-10(2,3)9(11)12;2*1-4-6-7-8-10(3,5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3
InChIKeyVYVHEMJCWRNENZ-UHFFFAOYSA-K
XLogP5.20
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
2-hexyl-2-methylpentadecanoate
CID 57350898
copper(1+);2,2-dimethylheptanoate
CID 159491834
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
silver 2-methyl-2-propylhexanoate
CID 175204967
azanium 3-decyl-3-ethyl-2,2-dimethyltridecanoate
CID 164852725
bis(2,2-dimethyloctanoate);platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
CID 14801299
2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
calcium 2,2-didodecylpropanedioate
CID 153423845

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)?
The IUPAC name of 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+) (CID 102059876) is 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+).
What is the SMILES notation for 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)?
The canonical SMILES for 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+) is CCCCCC(C)(CC)C(=O)[O-].CCCCCC(C)(CC)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Sm+3].
What is the InChIKey of 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)?
The InChIKey is VYVHEMJCWRNENZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20O2.Sm/c1-4-5-6-7-8-10(2,3)9(11)12;2*1-4-6-7-8-10(3,5-2)9(11)12;/h3*4-8H2,1-3H3,(H,11,12);/q;;;+3/p-3.
What are the key properties of 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)?
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+) has a molecular weight of 664.14 g/mol, XLogP of 5.20, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+) is sourced from PubChem (CID 102059876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).