CID 101317896

C25H42O4Sn — CID 101317896

IUPAC—
SMILESCCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C9H18O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9(10)11;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-8H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyWDRUDIPENDNDIA-UHFFFAOYSA-L
MW525.32 g/mol
LogP4.71
Rot. Bonds10

About CID 101317896

CID 101317896 (PubChem CID 101317896) has the molecular formula C25H42O4Sn and a molecular weight of 525.32 g/mol.

Molecular Properties

Compound NameCID 101317896
PubChem CID101317896
Molecular FormulaC25H42O4Sn
Molecular Weight525.32 g/mol
Exact Mass526.21
IUPAC Name—
SMILESCCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C9H18O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9(10)11;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-8H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyWDRUDIPENDNDIA-UHFFFAOYSA-L
XLogP4.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101317933
CID 101317933
CID 101318068
CID 101318068
CID 101318044
CID 101318044
CID 101318020
CID 101318020
CID 101297342
CID 101297342
CID 101318002
CID 101318002
CID 101317954
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CID 101318027

Frequently Asked Questions

What is the IUPAC name of CID 101317896?
The IUPAC name of CID 101317896 (CID 101317896) is not available.
What is the SMILES notation for CID 101317896?
The canonical SMILES for CID 101317896 is CCCCCCCCC(=O)[O-].Cc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317896?
The InChIKey is WDRUDIPENDNDIA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H18O2.C8H8O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9(10)11;1-6-3-2-4-7(5-6)8(9)10;2*1-3-4-2;/h2-8H2,1H3,(H,10,11);2-5H,1H3,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317896?
CID 101317896 has a molecular weight of 525.32 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317896 is sourced from PubChem (CID 101317896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).