3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione

C20H34O3Sn — CID 14813461

IUPAC3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C8H7O3.3C4H9.Sn/c1-5-6(9)3-4-7(10)8(5)11-2;3*1-3-4-2;/h3H,1-2H3;3*1,3-4H2,2H3;
InChIKeyYFXUYQLPTRFKMK-UHFFFAOYSA-N
MW441.20 g/mol
LogP5.37
Rot. Bonds11

About 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione

3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14813461) has the molecular formula C20H34O3Sn and a molecular weight of 441.20 g/mol. Its IUPAC name is 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione
PubChem CID14813461
Molecular FormulaC20H34O3Sn
Molecular Weight441.20 g/mol
Exact Mass442.15
IUPAC Name3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(=O)C(C)=C(OC)C1=O
InChIInChI=1S/C8H7O3.3C4H9.Sn/c1-5-6(9)3-4-7(10)8(5)11-2;3*1-3-4-2;/h3H,1-2H3;3*1,3-4H2,2H3;
InChIKeyYFXUYQLPTRFKMK-UHFFFAOYSA-N
XLogP5.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.20
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione (CID 14813461) is 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione is CCCC[Sn](CCCC)(CCCC)C1=CC(=O)C(C)=C(OC)C1=O.
What is the InChIKey of 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YFXUYQLPTRFKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O3.3C4H9.Sn/c1-5-6(9)3-4-7(10)8(5)11-2;3*1-3-4-2;/h3H,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione?
3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 441.20 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-5-tributylstannylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14813461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).