3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione

C13H22O3Sn — CID 87354451

IUPAC3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione
SMILESCC[Sn](CC)(CC)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C7H7O3.3C2H5.Sn/c1-4(2)10-6-3-5(8)7(6)9;3*1-2;/h4H,1-2H3;3*1H2,2H3;
InChIKeyKZWYRHMXSIFWDR-UHFFFAOYSA-N
MW345.03 g/mol
LogP1.79
Rot. Bonds6

About 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione

3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione (PubChem CID 87354451) has the molecular formula C13H22O3Sn and a molecular weight of 345.03 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione
PubChem CID87354451
Molecular FormulaC13H22O3Sn
Molecular Weight345.03 g/mol
Exact Mass346.06
IUPAC Name3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione
SMILESCC[Sn](CC)(CC)c1c(OC(C)C)c(=O)c1=O
InChIInChI=1S/C7H7O3.3C2H5.Sn/c1-4(2)10-6-3-5(8)7(6)9;3*1-2;/h4H,1-2H3;3*1H2,2H3;
InChIKeyKZWYRHMXSIFWDR-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.03
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione (CID 87354451) is 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione is CC[Sn](CC)(CC)c1c(OC(C)C)c(=O)c1=O.
What is the InChIKey of 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione?
The InChIKey is KZWYRHMXSIFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7O3.3C2H5.Sn/c1-4(2)10-6-3-5(8)7(6)9;3*1-2;/h4H,1-2H3;3*1H2,2H3;.
What are the key properties of 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione?
3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione has a molecular weight of 345.03 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-triethylstannylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87354451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).