CID 170840923

C36H64O8Sn — CID 170840923

IUPAC—
SMILESCCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2]
InChIInChI=1S/2C12H25.2C6H8O4.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-12H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyJXBYJBIZKJAFKV-DERJAXIWSA-L
MW743.61 g/mol
LogP6.81
Rot. Bonds24

About CID 170840923

CID 170840923 (PubChem CID 170840923) has the molecular formula C36H64O8Sn and a molecular weight of 743.61 g/mol.

Molecular Properties

Compound NameCID 170840923
PubChem CID170840923
Molecular FormulaC36H64O8Sn
Molecular Weight743.61 g/mol
Exact Mass744.36
IUPAC Name—
SMILESCCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2]
InChIInChI=1S/2C12H25.2C6H8O4.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-12H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2/b;;2*4-3-;
InChIKeyJXBYJBIZKJAFKV-DERJAXIWSA-L
XLogP6.81
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.61
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170840923?
The IUPAC name of CID 170840923 (CID 170840923) is not available.
What is the SMILES notation for CID 170840923?
The canonical SMILES for CID 170840923 is CCOC(=O)/C=C\C(=O)[O-].CCOC(=O)/C=C\C(=O)[O-].[CH2]CCCCCCCCCCC.[CH2]CCCCCCCCCCC.[Sn+2].
What is the InChIKey of CID 170840923?
The InChIKey is JXBYJBIZKJAFKV-DERJAXIWSA-L. The full InChI is InChI=1S/2C12H25.2C6H8O4.Sn/c2*1-3-5-7-9-11-12-10-8-6-4-2;2*1-2-10-6(9)4-3-5(7)8;/h2*1,3-12H2,2H3;2*3-4H,2H2,1H3,(H,7,8);/q;;;;+2/p-2/b;;2*4-3-;.
What are the key properties of CID 170840923?
CID 170840923 has a molecular weight of 743.61 g/mol, XLogP of 6.81, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840923 is sourced from PubChem (CID 170840923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).