5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione

C28H52O4Sn — CID 139621347

IUPAC5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione
SMILESCCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C(CCCC)=C(CCCC)C(=O)O1
InChIInChI=1S/C12H20O4.2C8H17.Sn/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;2*1-3-5-7-8-6-4-2;/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;/q;;;+2/p-2/b10-9-;;;
InChIKeyICQXJPXZANGSTH-BZKIHGKGSA-L
MW571.43 g/mol
LogP8.93
Rot. Bonds20

About 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione

5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione (PubChem CID 139621347) has the molecular formula C28H52O4Sn and a molecular weight of 571.43 g/mol. Its IUPAC name is 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione.

Molecular Properties

Compound Name5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione
PubChem CID139621347
Molecular FormulaC28H52O4Sn
Molecular Weight571.43 g/mol
Exact Mass572.29
IUPAC Name5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione
SMILESCCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C(CCCC)=C(CCCC)C(=O)O1
InChIInChI=1S/C12H20O4.2C8H17.Sn/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;2*1-3-5-7-8-6-4-2;/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;/q;;;+2/p-2/b10-9-;;;
InChIKeyICQXJPXZANGSTH-BZKIHGKGSA-L
XLogP8.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.43
LogP ≤ 58.93
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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Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione?
The IUPAC name of 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione (CID 139621347) is 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione.
What is the SMILES notation for 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione?
The canonical SMILES for 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione is CCCCCCCC[Sn]1(CCCCCCCC)OC(=O)C(CCCC)=C(CCCC)C(=O)O1.
What is the InChIKey of 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione?
The InChIKey is ICQXJPXZANGSTH-BZKIHGKGSA-L. The full InChI is InChI=1S/C12H20O4.2C8H17.Sn/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2;2*1-3-5-7-8-6-4-2;/h3-8H2,1-2H3,(H,13,14)(H,15,16);2*1,3-8H2,2H3;/q;;;+2/p-2/b10-9-;;;.
What are the key properties of 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione?
5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione has a molecular weight of 571.43 g/mol, XLogP of 8.93, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyl-2,2-dioctyl-1,3,2-dioxastannepine-4,7-dione is sourced from PubChem (CID 139621347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).