bis(7,7-dimethyloctanoic acid);dioctyltin

C36H74O4Sn — CID 175413420

IUPACbis(7,7-dimethyloctanoic acid);dioctyltin
SMILESCC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C10H20O2.2C8H17.Sn/c2*1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h2*4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;
InChIKeyUIGHZVDFHURJPT-UHFFFAOYSA-N
MW689.69 g/mol
LogP12.38
Rot. Bonds24

About bis(7,7-dimethyloctanoic acid);dioctyltin

bis(7,7-dimethyloctanoic acid);dioctyltin (PubChem CID 175413420) has the molecular formula C36H74O4Sn and a molecular weight of 689.69 g/mol. Its IUPAC name is bis(7,7-dimethyloctanoic acid);dioctyltin.

Molecular Properties

Compound Namebis(7,7-dimethyloctanoic acid);dioctyltin
PubChem CID175413420
Molecular FormulaC36H74O4Sn
Molecular Weight689.69 g/mol
Exact Mass690.46
IUPAC Namebis(7,7-dimethyloctanoic acid);dioctyltin
SMILESCC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/2C10H20O2.2C8H17.Sn/c2*1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h2*4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;
InChIKeyUIGHZVDFHURJPT-UHFFFAOYSA-N
XLogP12.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157111444
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CID 173333361
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CID 174774479
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120
butane-1,4-diol;dibutyltin;dodecanoic acid
CID 174920142
dibutyltin;dodecanoic acid;formic acid
CID 174859966

Frequently Asked Questions

What is the IUPAC name of bis(7,7-dimethyloctanoic acid);dioctyltin?
The IUPAC name of bis(7,7-dimethyloctanoic acid);dioctyltin (CID 175413420) is bis(7,7-dimethyloctanoic acid);dioctyltin.
What is the SMILES notation for bis(7,7-dimethyloctanoic acid);dioctyltin?
The canonical SMILES for bis(7,7-dimethyloctanoic acid);dioctyltin is CC(C)(C)CCCCCC(=O)O.CC(C)(C)CCCCCC(=O)O.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of bis(7,7-dimethyloctanoic acid);dioctyltin?
The InChIKey is UIGHZVDFHURJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20O2.2C8H17.Sn/c2*1-10(2,3)8-6-4-5-7-9(11)12;2*1-3-5-7-8-6-4-2;/h2*4-8H2,1-3H3,(H,11,12);2*1,3-8H2,2H3;.
What are the key properties of bis(7,7-dimethyloctanoic acid);dioctyltin?
bis(7,7-dimethyloctanoic acid);dioctyltin has a molecular weight of 689.69 g/mol, XLogP of 12.38, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,7-dimethyloctanoic acid);dioctyltin is sourced from PubChem (CID 175413420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).