tribenzylstannyl 2-ethylhexanoate

C29H36O2Sn — CID 66766043

IUPACtribenzylstannyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C8H16O2.3C7H7.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-7-5-3-2-4-6-7;/h7H,3-6H2,1-2H3,(H,9,10);3*2-6H,1H2;/q;;;;+1/p-1
InChIKeyIABUBKFYJOKXFI-UHFFFAOYSA-M
MW535.32 g/mol
LogP7.04
Rot. Bonds12

About tribenzylstannyl 2-ethylhexanoate

tribenzylstannyl 2-ethylhexanoate (PubChem CID 66766043) has the molecular formula C29H36O2Sn and a molecular weight of 535.32 g/mol. Its IUPAC name is tribenzylstannyl 2-ethylhexanoate.

Molecular Properties

Compound Nametribenzylstannyl 2-ethylhexanoate
PubChem CID66766043
Molecular FormulaC29H36O2Sn
Molecular Weight535.32 g/mol
Exact Mass536.17
IUPAC Nametribenzylstannyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C8H16O2.3C7H7.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-7-5-3-2-4-6-7;/h7H,3-6H2,1-2H3,(H,9,10);3*2-6H,1H2;/q;;;;+1/p-1
InChIKeyIABUBKFYJOKXFI-UHFFFAOYSA-M
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.32
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tribenzylstannyl 2-ethylhexanoate?
The IUPAC name of tribenzylstannyl 2-ethylhexanoate (CID 66766043) is tribenzylstannyl 2-ethylhexanoate.
What is the SMILES notation for tribenzylstannyl 2-ethylhexanoate?
The canonical SMILES for tribenzylstannyl 2-ethylhexanoate is CCCCC(CC)C(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tribenzylstannyl 2-ethylhexanoate?
The InChIKey is IABUBKFYJOKXFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O2.3C7H7.Sn/c1-3-5-6-7(4-2)8(9)10;3*1-7-5-3-2-4-6-7;/h7H,3-6H2,1-2H3,(H,9,10);3*2-6H,1H2;/q;;;;+1/p-1.
What are the key properties of tribenzylstannyl 2-ethylhexanoate?
tribenzylstannyl 2-ethylhexanoate has a molecular weight of 535.32 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzylstannyl 2-ethylhexanoate is sourced from PubChem (CID 66766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).