bis(2,3-dimethoxybenzoate);dioctyltin(2+)

C34H52O8Sn — CID 159937238

IUPACbis(2,3-dimethoxybenzoate);dioctyltin(2+)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC
InChIInChI=1S/2C9H10O4.2C8H17.Sn/c2*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*1-3-5-7-8-6-4-2;/h2*3-5H,1-2H3,(H,10,11);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyOAKGYEGTJZFKQX-UHFFFAOYSA-L
MW707.49 g/mol
LogP6.38
Rot. Bonds20

About bis(2,3-dimethoxybenzoate);dioctyltin(2+)

bis(2,3-dimethoxybenzoate);dioctyltin(2+) (PubChem CID 159937238) has the molecular formula C34H52O8Sn and a molecular weight of 707.49 g/mol. Its IUPAC name is bis(2,3-dimethoxybenzoate);dioctyltin(2+).

Molecular Properties

Compound Namebis(2,3-dimethoxybenzoate);dioctyltin(2+)
PubChem CID159937238
Molecular FormulaC34H52O8Sn
Molecular Weight707.49 g/mol
Exact Mass708.27
IUPAC Namebis(2,3-dimethoxybenzoate);dioctyltin(2+)
SMILESCCCCCCCC[Sn+2]CCCCCCCC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC
InChIInChI=1S/2C9H10O4.2C8H17.Sn/c2*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*1-3-5-7-8-6-4-2;/h2*3-5H,1-2H3,(H,10,11);2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyOAKGYEGTJZFKQX-UHFFFAOYSA-L
XLogP6.38
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.49
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethoxybenzoate);dioctyltin(2+)?
The IUPAC name of bis(2,3-dimethoxybenzoate);dioctyltin(2+) (CID 159937238) is bis(2,3-dimethoxybenzoate);dioctyltin(2+).
What is the SMILES notation for bis(2,3-dimethoxybenzoate);dioctyltin(2+)?
The canonical SMILES for bis(2,3-dimethoxybenzoate);dioctyltin(2+) is CCCCCCCC[Sn+2]CCCCCCCC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.
What is the InChIKey of bis(2,3-dimethoxybenzoate);dioctyltin(2+)?
The InChIKey is OAKGYEGTJZFKQX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O4.2C8H17.Sn/c2*1-12-7-5-3-4-6(9(10)11)8(7)13-2;2*1-3-5-7-8-6-4-2;/h2*3-5H,1-2H3,(H,10,11);2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(2,3-dimethoxybenzoate);dioctyltin(2+)?
bis(2,3-dimethoxybenzoate);dioctyltin(2+) has a molecular weight of 707.49 g/mol, XLogP of 6.38, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethoxybenzoate);dioctyltin(2+) is sourced from PubChem (CID 159937238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).